2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide

C68H79F4N11O10 — CID 160555183

About 2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide

2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide (PubChem CID 160555183) has the molecular formula C68H79F4N11O10 and a molecular weight of 1286.44 g/mol. Its IUPAC name is 2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide
• PubChem CID: 160555183
• Molecular Formula: C68H79F4N11O10
• Molecular Weight: 1286.44 g/mol
• Exact Mass: 1285.59
• IUPAC Name: 2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide
• SMILES: CCCC(=O)[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(CN)c2)ncn1.NCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1C(=O)NCC(F)F.NCc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1O[C@H]1CCN(C(=O)CCO)CC1(F)F
• InChI: InChI=1S/C25H29F2N3O4.C24H30N4O4.C19H20F2N4O2/c26-25(27)15-30(23(32)9-11-31)10-8-22(25)34-21-7-6-18(12-19(21)14-28)17-2-1-3-20(13-17)29-24(33)16-4-5-16;1-2-3-21(29)18-11-19(18)24(30)28-23-12-20(26-14-27-23)15-4-5-22(16(10-15)13-25)32-17-6-8-31-9-7-17;20-17(21)10-24-19(27)15-4-3-12(7-13(15)9-22)16-8-14(5-6-23-16)25-18(26)11-1-2-11/h1-3,6-7,12-13,16,22,31H,4-5,8-11,14-15,28H2,(H,29,33);4-5,10,12,14,17-19H,2-3,6-9,11,13,25H2,1H3,(H,26,27,28,30);3-8,11,17H,1-2,9-10,22H2,(H,24,27)(H,23,25,26)/t22-;18-,19-;/m01./s1
• InChIKey: QYOZLQJCJYHFTF-LLCQKUNBSA-N
• XLogP: 8.81
• TPSA: 318.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1286.44
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide?

The IUPAC name of 2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide (CID 160555183) is 2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide.

What is the SMILES notation for 2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide?

The canonical SMILES for 2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide is CCCC(=O)[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(CN)c2)ncn1.NCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1C(=O)NCC(F)F.NCc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1O[C@H]1CCN(C(=O)CCO)CC1(F)F.

What is the InChIKey of 2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide?

The InChIKey is QYOZLQJCJYHFTF-LLCQKUNBSA-N. The full InChI is InChI=1S/C25H29F2N3O4.C24H30N4O4.C19H20F2N4O2/c26-25(27)15-30(23(32)9-11-31)10-8-22(25)34-21-7-6-18(12-19(21)14-28)17-2-1-3-20(13-17)29-24(33)16-4-5-16;1-2-3-21(29)18-11-19(18)24(30)28-23-12-20(26-14-27-23)15-4-5-22(16(10-15)13-25)32-17-6-8-31-9-7-17;20-17(21)10-24-19(27)15-4-3-12(7-13(15)9-22)16-8-14(5-6-23-16)25-18(26)11-1-2-11/h1-3,6-7,12-13,16,22,31H,4-5,8-11,14-15,28H2,(H,29,33);4-5,10,12,14,17-19H,2-3,6-9,11,13,25H2,1H3,(H,26,27,28,30);3-8,11,17H,1-2,9-10,22H2,(H,24,27)(H,23,25,26)/t22-;18-,19-;/m01./s1.

What are the key properties of 2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide?

2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide has a molecular weight of 1286.44 g/mol, XLogP of 8.81, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]-2-butanoylcyclopropane-1-carboxamide is sourced from PubChem (CID 160555183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).