11960529 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 8 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 14 14 15 15 16 16 17 18 6 9 25 10 12 29 10 13 18 33 34 7 10 11 8 19 20 9 21 22 23 24 26 27 28 13 15 14 16 18 17 30 17 31 32 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 6 2 10 7 11 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 4.269 6.7988 5.2152 5.2152 2.5369 6.7988 7.7499 8.3377 7.7499 5.7988 6.4898 4.269 4.269 3.403 3.403 2.5369 2.5369 3.403 8.2868 7.4977 8.7984 8.7984 7.4977 8.2868 6.2972 7.0794 6.2982 5.9001 5.4078 3.403 2 2 2.5369 2 1.637 -1.863 -1.6677 -0.0582 1.637 -0.863 -0.554 -1.363 -2.172 -0.863 0.0881 -1.363 -0.363 0.137 -1.863 -0.363 -1.363 1.137 -0.244 0.0124 -1.7778 -0.9481 -2.7384 -2.482 -2.2274 0.2797 0.6777 -0.1035 -2.257 -2.483 -0.053 -1.673 2.257 1.327 8 8 8 8 6 8 8 8 8 8 8 3 3 4 4 6 12 12 13 14 15 16 10 12 10 13 11 13 15 14 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 348 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073A000000000000000000000000000000162C0000030000000000000005801F000001E00100000000C88C19F0433D0B6C99000A8032772740082802DA512A00999A13874D88868BAC0DD91942188689002C8C9E71C88008E00000040000200200000008000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2R)-2-methyl-2-pyrrolidinyl]-1H-benzimidazole-4-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2<I>R</I>)-2-methylpyrrolidin-2-yl]-1<I>H</I>-benzimidazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JNAHVYVRKWKWKQ-CYBMUJFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.13241115 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@]1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.13241115 18 1 1 0 0 0 0 0 1 -1