N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate

C103H112ClF4N8O16S2- — CID 160924528

About N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate

N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate (PubChem CID 160924528) has the molecular formula C103H112ClF4N8O16S2- and a molecular weight of 1893.65 g/mol. Its IUPAC name is N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate.

Molecular Properties

• Compound Name: N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate
• PubChem CID: 160924528
• Molecular Formula: C103H112ClF4N8O16S2-
• Molecular Weight: 1893.65 g/mol
• Exact Mass: 1891.73
• IUPAC Name: N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate
• SMILES: CC[C@H]1CCCN1.COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CN)cc4)n3)CC2)cc1.CS(=O)[O-].Cc1c(-c2ccc(CO)cc2)cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.Cc1cc(-c2cccc(Cl)c2)cnc1CC(=O)C1(c2ccc3c(c2)OCO3)CC1.O.O.O=C(Nc1cccc(-c2ccc(S)cc2)n1)C1(c2ccc3c(c2)C(F)(F)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H25NO4.C24H20ClNO3.C23H16F4N2O3S.C23H23N3O2.C6H13N.CH4O2S.2H2O.4H2/c1-16-17(2)22(27-13-21(16)19-5-3-18(14-28)4-6-19)12-25(29)26(9-10-26)20-7-8-23-24(11-20)31-15-30-23;1-15-9-17(16-3-2-4-19(25)10-16)13-26-20(15)12-23(27)24(7-8-24)18-5-6-21-22(11-18)29-14-28-21;24-22(25)16-12-14(6-9-18(16)31-23(26,27)32-22)21(10-11-21)20(30)29-19-3-1-2-17(28-19)13-4-7-15(33)8-5-13;1-28-19-11-9-18(10-12-19)23(13-14-23)22(27)26-21-4-2-3-20(25-21)17-7-5-16(15-24)6-8-17;1-2-6-4-3-5-7-6;1-4(2)3;;;;;;/h3-8,11,13,28H,9-10,12,14-15H2,1-2H3;2-6,9-11,13H,7-8,12,14H2,1H3;1-9,12,33H,10-11H2,(H,28,29,30);2-12H,13-15,24H2,1H3,(H,25,26,27);6-7H,2-5H2,1H3;1H3,(H,2,3);2*1H2;4*1H/p-1/t;;;;6-;;;;;;;/m....0......./s1
• InChIKey: DDDNSXFTKSWSSV-ACACHBFCSA-M
• XLogP: 19.29
• TPSA: 369.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1893.65
LogP ≤ 5	19.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate?

The IUPAC name of N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate (CID 160924528) is N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate.

What is the SMILES notation for N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate?

The canonical SMILES for N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate is CC[C@H]1CCCN1.COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CN)cc4)n3)CC2)cc1.CS(=O)[O-].Cc1c(-c2ccc(CO)cc2)cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.Cc1cc(-c2cccc(Cl)c2)cnc1CC(=O)C1(c2ccc3c(c2)OCO3)CC1.O.O.O=C(Nc1cccc(-c2ccc(S)cc2)n1)C1(c2ccc3c(c2)C(F)(F)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate?

The InChIKey is DDDNSXFTKSWSSV-ACACHBFCSA-M. The full InChI is InChI=1S/C26H25NO4.C24H20ClNO3.C23H16F4N2O3S.C23H23N3O2.C6H13N.CH4O2S.2H2O.4H2/c1-16-17(2)22(27-13-21(16)19-5-3-18(14-28)4-6-19)12-25(29)26(9-10-26)20-7-8-23-24(11-20)31-15-30-23;1-15-9-17(16-3-2-4-19(25)10-16)13-26-20(15)12-23(27)24(7-8-24)18-5-6-21-22(11-18)29-14-28-21;24-22(25)16-12-14(6-9-18(16)31-23(26,27)32-22)21(10-11-21)20(30)29-19-3-1-2-17(28-19)13-4-7-15(33)8-5-13;1-28-19-11-9-18(10-12-19)23(13-14-23)22(27)26-21-4-2-3-20(25-21)17-7-5-16(15-24)6-8-17;1-2-6-4-3-5-7-6;1-4(2)3;;;;;;/h3-8,11,13,28H,9-10,12,14-15H2,1-2H3;2-6,9-11,13H,7-8,12,14H2,1H3;1-9,12,33H,10-11H2,(H,28,29,30);2-12H,13-15,24H2,1H3,(H,25,26,27);6-7H,2-5H2,1H3;1H3,(H,2,3);2*1H2;4*1H/p-1/t;;;;6-;;;;;;;/m....0......./s1.

What are the key properties of N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate?

N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate has a molecular weight of 1893.65 g/mol, XLogP of 19.29, 22 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-(aminomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-3,4-dimethyl-2-pyridinyl]ethanone;(2S)-2-ethylpyrrolidine;methanesulfinate;molecular hydrogen;N-[6-(4-sulfanylphenyl)-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;dihydrate is sourced from PubChem (CID 160924528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).