24891810 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 17 16 9 9 9 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 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 8 8 8 9 9 9 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 25 25 26 26 26 27 28 29 29 29 30 30 31 31 32 32 33 33 34 35 24 15 19 35 35 35 36 61 36 11 13 18 11 16 37 12 13 12 14 21 17 22 20 26 38 23 39 40 19 41 24 42 25 29 43 44 27 45 28 46 30 31 27 28 47 48 49 50 51 52 53 54 55 32 56 33 57 34 58 34 59 60 36 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 15 2 20 26 38 3 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 0 7.1279 3.5564 3.9225 4.9225 6.1545 5.2885 2.5981 3.855 3.5443 3.5443 4.1279 2.5981 5.1279 8.1279 3.1871 5.6279 1.732 6.6279 8.6279 1.732 5.6279 3.4978 0.866 7.1279 8.6279 0.866 6.6279 9.6279 2.8299 4.4763 3.1406 4.787 4.1191 4.4225 5.2885 4.4616 7.8179 2.6402 2.8046 5.3179 1.732 8.0453 8.7356 1.732 5.3179 7.7479 9.1648 8.9379 8.091 0.3291 6.9379 9.6279 10.2479 9.6279 2.2233 4.8904 2.7265 5.3936 4.3117 6.6915 4.2181 1.486 11.5233 12.8893 11.1573 12.0233 13.5233 3.7181 4.9733 2.4133 4.0228 3.2181 2.7181 3.2181 1.486 5.7176 2.3521 4.2181 2.3521 0.62 2.2181 4.0841 6.6682 3.7181 3.2181 2.3521 2.7181 4.0841 0.62 7.4124 6.8744 8.363 7.8249 8.5692 12.0233 12.5233 5.1012 2.023 6.0096 5.2297 1.8151 4.8381 0.4079 0.0094 1.5981 4.621 3.2181 2.042 2.889 2.662 2.4081 4.621 0 0.62 1.24 7.2846 6.4129 8.8244 7.9528 9.1585 12.3333 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 13 14 14 15 17 18 19 21 22 23 23 24 25 30 31 32 33 11 13 18 12 13 12 21 17 22 26 19 24 25 27 28 30 31 27 28 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 584 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31804400000000000000000000000001600000003C608000000000005801F400001F06100800000C0AC5DF34BFB99FCC1A08A80336F76C0082802D311FB009D8B83876988868E2E19B91D42008688002E8C8271080800E00000080000000000000010000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-6-chloro-2-(3-sec-butylsulfanylphenyl)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 2-[3-(butan-2-ylthio)phenyl]-6-chloro-N-(phenylmethyl)-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>-benzyl-2-(3-butan-2-ylsulfanylphenyl)-6-chloroimidazo[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-benzyl-2-(3-butan-2-ylsulfanylphenyl)-6-chloroimidazo[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 2-(3-butan-2-ylsulfanylphenyl)-6-chloranyl-N-(phenylmethyl)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 benzyl-[6-chloro-2-[3-(sec-butylthio)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/C24H24ClN3S.C2HF3O2/c1-3-17(2)29-21-11-7-10-19(14-21)23-24(26-15-18-8-5-4-6-9-18)28-16-20(25)12-13-22(28)27-23;3-2(4,5)1(6)7/h4-14,16-17,26H,3,15H2,1-2H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WMCKMENDPBDPOX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.1308104 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H25ClF3N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)SC1=CC=CC(=C1)C2=C(N3C=C(C=CC3=N2)Cl)NCC4=CC=CC=C4.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)SC1=CC=CC(=C1)C2=C(N3C=C(C=CC3=N2)Cl)NCC4=CC=CC=C4.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.1308104 36 1 0 1 0 0 0 0 2 -1