53313051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 17 16 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 27 28 28 30 30 31 31 32 32 33 33 33 34 34 35 35 37 37 37 38 24 27 30 38 38 38 29 33 36 37 39 66 39 13 17 20 13 15 42 14 17 14 18 16 40 41 19 43 44 21 22 23 25 45 46 24 47 26 48 27 49 28 50 26 51 52 53 54 29 29 55 31 32 34 56 35 57 58 59 60 36 61 36 62 63 64 65 39 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 5.1339 12.2618 0.366 0 1.366 13.2618 10.2618 2.5981 1.732 7.7319 8.9888 8.6782 8.6782 9.2618 8.321 8.6316 7.7319 10.2618 7.9638 6.8659 6.8659 10.7618 10.7618 5.9999 8.2744 5.9999 11.7618 11.7618 12.2618 11.7618 10.7618 12.2618 13.7618 10.2618 11.7618 10.7618 10.7618 0.866 1.732 7.774 7.9384 9.5955 9.1786 9.0142 7.4169 7.5812 6.8659 6.8659 10.4518 10.4518 8.8638 8.4671 7.6851 5.463 12.0718 10.4518 12.8818 14.2987 14.0718 13.2248 9.6418 12.0718 10.2248 11.0718 11.2987 3.135 7.5991 4.8671 6.7157 5.3497 4.9836 6.5991 1.403 5.8497 7.3497 7.0991 8.3544 5.7944 7.4038 6.5991 9.0987 10.0492 6.0991 6.5991 10.7935 7.5991 5.5991 5.7331 7.4651 7.0991 11.744 6.0991 5.7331 7.4651 6.5991 4.001 4.001 3.135 7.4651 3.135 2.269 2.269 0.5369 5.8497 6.3497 9.3907 8.6108 8.4822 9.7572 10.5371 11.0855 10.3056 8.2191 4.9791 5.1962 8.0021 11.5514 12.3333 11.9366 5.7891 8.0021 4.538 3.135 7.1551 8.0021 7.7751 3.135 1.732 0.2269 0 0.8469 6.1597 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 12 12 13 17 18 18 20 21 22 23 24 27 28 30 30 31 32 34 35 13 17 20 14 17 14 21 22 23 24 26 27 28 26 29 29 31 32 34 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 649 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39804400000000000000000000000001600000003C608000000000005801F400001F06100800000C0EC1DF363FBF9FCC1E08A80336F76C0082882D313FB009D8BA3E7E988C6EE2E5BB9BD430286CD013E8E82790D0830E20800080000020004100010000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-6-chloro-2-[4-methoxy-3-(4-methoxyphenyl)sulfanyl-phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-6-chloro-2-[4-methoxy-3-[(4-methoxyphenyl)thio]phenyl]-3-imidazo[1,2-a]pyridinamine;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-butyl-6-chloro-2-[4-methoxy-3-(4-methoxyphenyl)sulfanylphenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-6-chloro-2-[4-methoxy-3-(4-methoxyphenyl)sulfanylphenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-6-chloranyl-2-[4-methoxy-3-(4-methoxyphenyl)sulfanyl-phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyl-[6-chloro-2-[4-methoxy-3-[(4-methoxyphenyl)thio]phenyl]imidazo[1,2-a]pyridin-3-yl]amine;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H26ClN3O2S.C2HF3O2/c1-4-5-14-27-25-24(28-23-13-7-18(26)16-29(23)25)17-6-12-21(31-3)22(15-17)32-20-10-8-19(30-2)9-11-20;3-2(4,5)1(6)7/h6-13,15-16,27H,4-5,14H2,1-3H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OFMHJMQGGAVGBF-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 581.1362897 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H27ClF3N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=C(N=C2N1C=C(C=C2)Cl)C3=CC(=C(C=C3)OC)SC4=CC=C(C=C4)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=C(N=C2N1C=C(C=C2)Cl)C3=CC(=C(C=C3)OC)SC4=CC=C(C=C4)OC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 581.1362897 39 0 0 0 0 0 0 0 2 -1