N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide

C70H85FN10O7 — CID 161486075

IUPACN-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@@H]1C(=O)Nc1cccc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(CN)c2)c1.C[C@H]1CCCN1c1ccc(-c2cccc(NC(=O)C3CC3)c2)cc1CN.NCc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1N1CCCC1
InChIInChI=1S/C27H33FN4O5.C22H27N3O.C21H25N3O/c1-31(2)27(36)21-12-20(21)26(35)30-19-5-3-4-16(11-19)17-6-7-23(18(10-17)13-29)37-24-8-9-32(14-22(24)28)25(34)15-33;1-15-4-3-11-25(15)21-10-9-18(12-19(21)14-23)17-5-2-6-20(13-17)24-22(26)16-7-8-16;22-14-18-12-17(8-9-20(18)24-10-1-2-11-24)16-4-3-5-19(13-16)23-21(25)15-6-7-15/h3-7,10-11,20-22,24,33H,8-9,12-15,29H2,1-2H3,(H,30,35);2,5-6,9-10,12-13,15-16H,3-4,7-8,11,14,23H2,1H3,(H,24,26);3-5,8-9,12-13,15H,1-2,6-7,10-11,14,22H2,(H,23,25)/t20-,21+,22+,24-;15-;/m00./s1
InChIKeyWEZKXMFBMYDTNH-KSDSHMTPSA-N
MW1197.51 g/mol
LogP9.70
Rot. Bonds18

About N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide

N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide (PubChem CID 161486075) has the molecular formula C70H85FN10O7 and a molecular weight of 1197.51 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide
PubChem CID161486075
Molecular FormulaC70H85FN10O7
Molecular Weight1197.51 g/mol
Exact Mass1196.66
IUPAC NameN-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@@H]1C(=O)Nc1cccc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(CN)c2)c1.C[C@H]1CCCN1c1ccc(-c2cccc(NC(=O)C3CC3)c2)cc1CN.NCc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1N1CCCC1
InChIInChI=1S/C27H33FN4O5.C22H27N3O.C21H25N3O/c1-31(2)27(36)21-12-20(21)26(35)30-19-5-3-4-16(11-19)17-6-7-23(18(10-17)13-29)37-24-8-9-32(14-22(24)28)25(34)15-33;1-15-4-3-11-25(15)21-10-9-18(12-19(21)14-23)17-5-2-6-20(13-17)24-22(26)16-7-8-16;22-14-18-12-17(8-9-20(18)24-10-1-2-11-24)16-4-3-5-19(13-16)23-21(25)15-6-7-15/h3-7,10-11,20-22,24,33H,8-9,12-15,29H2,1-2H3,(H,30,35);2,5-6,9-10,12-13,15-16H,3-4,7-8,11,14,23H2,1H3,(H,24,26);3-5,8-9,12-13,15H,1-2,6-7,10-11,14,22H2,(H,23,25)/t20-,21+,22+,24-;15-;/m00./s1
InChIKeyWEZKXMFBMYDTNH-KSDSHMTPSA-N
XLogP9.70
TPSA241.92 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001197.51
LogP ≤ 59.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide?
The IUPAC name of N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide (CID 161486075) is N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide?
The canonical SMILES for N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide is CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)Nc1cccc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(CN)c2)c1.C[C@H]1CCCN1c1ccc(-c2cccc(NC(=O)C3CC3)c2)cc1CN.NCc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1N1CCCC1.
What is the InChIKey of N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide?
The InChIKey is WEZKXMFBMYDTNH-KSDSHMTPSA-N. The full InChI is InChI=1S/C27H33FN4O5.C22H27N3O.C21H25N3O/c1-31(2)27(36)21-12-20(21)26(35)30-19-5-3-4-16(11-19)17-6-7-23(18(10-17)13-29)37-24-8-9-32(14-22(24)28)25(34)15-33;1-15-4-3-11-25(15)21-10-9-18(12-19(21)14-23)17-5-2-6-20(13-17)24-22(26)16-7-8-16;22-14-18-12-17(8-9-20(18)24-10-1-2-11-24)16-4-3-5-19(13-16)23-21(25)15-6-7-15/h3-7,10-11,20-22,24,33H,8-9,12-15,29H2,1-2H3,(H,30,35);2,5-6,9-10,12-13,15-16H,3-4,7-8,11,14,23H2,1H3,(H,24,26);3-5,8-9,12-13,15H,1-2,6-7,10-11,14,22H2,(H,23,25)/t20-,21+,22+,24-;15-;/m00./s1.
What are the key properties of N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide?
N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide has a molecular weight of 1197.51 g/mol, XLogP of 9.70, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-pyrrolidin-1-ylphenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2S)-2-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 161486075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).