70306189 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 8 8 7 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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 24 25 26 27 27 28 28 28 29 29 30 30 31 32 32 32 16 23 25 7 12 41 9 16 44 6 24 28 26 8 9 33 10 34 35 13 36 11 37 38 12 39 40 42 43 14 15 17 45 18 46 20 19 21 19 47 48 22 23 24 26 25 27 49 50 29 51 30 52 32 53 54 31 55 31 56 57 58 59 60 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 7 3 8 9 33 1 1 9 4 13 7 36 2 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 4.3211 4.6783 7.9244 5.9674 5.5665 6.5171 7.2566 7.5673 6.2781 8.5458 9.2136 8.903 5.6103 5.9209 4.6318 4.9889 5.2531 3.9639 4.2746 4.6783 5.5637 3.732 5.2619 4.9774 3.732 6.5153 2.866 5.2592 2.866 2 2 5.9296 6.9925 7.5467 6.9534 5.6714 9.0721 8.3145 9.7605 9.5962 7.7318 8.9235 9.5168 6.3815 6.5276 4.4391 3.3572 3.8605 5.8819 4.3574 7.0163 2.866 4.8783 4.7112 2.866 1.4631 1.4631 6.3896 6.3452 5.4696 -1.8071 -5.1114 -1.9327 -2.3452 3.613 3.3024 -1.1884 -0.2379 -1.3946 -0.0317 -0.776 -1.7265 -0.6503 0.3002 -0.8565 -2.5514 1.0445 -0.1122 0.8383 -3.5019 1.995 -3.8066 -4.3066 2.805 -4.8066 2.3024 -3.3066 4.5646 -5.3066 -3.8066 -4.8066 5.3066 -1.9964 0.3818 -0.1505 -1.5225 0.296 0.5436 -1.068 -0.2881 -2.522 -2.3462 -1.8138 -2.8066 0.428 -1.4459 -0.2401 1.2997 -4.3066 2.8061 1.9371 -2.6866 5.0539 4.2745 -5.9266 -3.4966 -5.1166 4.891 5.7666 5.7223 8 8 8 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 7 9 13 13 14 15 17 18 20 20 21 21 22 22 25 27 29 30 23 25 6 24 26 33 4 14 15 17 18 19 19 22 23 24 26 25 27 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 631 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001624000003C608000000000004801FC00001E00180000000C2CE19A063E86D2C80440AA02B977D400920C0035A00018D8A12E4CD80C66BECCF55B96BD68E6FE11C8E987BFC8E08E80000200000800000000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(S)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2S)-2-piperidyl]methyl]benzofuran-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(S)-[3-(1-ethyl-4-pyrazolyl)phenyl]-[(2S)-2-piperidinyl]methyl]-3-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>S</I>)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2<I>S</I>)-piperidin-2-yl]methyl]-1-benzofuran-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(S)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2S)-piperidin-2-yl]methyl]-1-benzofuran-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(S)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2S)-piperidin-2-yl]methyl]-1-benzofuran-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(S)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2S)-2-piperidyl]methyl]benzofuran-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H28N4O2/c1-2-30-16-20(15-28-30)18-8-7-9-19(14-18)25(23-11-5-6-13-27-23)29-26(31)22-17-32-24-12-4-3-10-21(22)24/h3-4,7-10,12,14-17,23,25,27H,2,5-6,11,13H2,1H3,(H,29,31)/t23-,25-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HNLDDTFSELTRJB-ZCYQVOJMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.22122615 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H28N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C=C(C=N1)C2=CC(=CC=C2)C(C3CCCCN3)NC(=O)C4=COC5=CC=CC=C54 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C=C(C=N1)C2=CC(=CC=C2)[C@@H]([C@@H]3CCCCN3)NC(=O)C4=COC5=CC=CC=C54 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.22122615 32 2 2 0 0 0 0 0 1 -1