N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

C75H83F4N9O10S — CID 162017383

IUPACN-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESNCc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1(F)F.NCc1cc(-c2cccc(NC(=O)[C@H]3C[C@@H]3C(F)F)c2)ccc1OC1CCOCC1.NCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3cccs3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C27H30F2N4O4.C25H27N3O3S.C23H26F2N2O3/c28-27(29)15-33(26(36)21-7-9-24(34)32-21)11-10-23(27)37-22-8-6-18(12-19(22)14-30)17-2-1-3-20(13-17)31-25(35)16-4-5-16;26-15-18-12-16(3-4-22(18)31-19-6-9-30-10-7-19)17-5-8-27-24(13-17)28-25(29)21-14-20(21)23-2-1-11-32-23;24-22(25)19-12-20(19)23(28)27-17-3-1-2-14(11-17)15-4-5-21(16(10-15)13-26)30-18-6-8-29-9-7-18/h1-3,6,8,12-13,16,21,23H,4-5,7,9-11,14-15,30H2,(H,31,35)(H,32,34);1-5,8,11-13,19-21H,6-7,9-10,14-15,26H2,(H,27,28,29);1-5,10-11,18-20,22H,6-9,12-13,26H2,(H,27,28)/t21-,23-;20-,21-;19-,20-/m010/s1
InChIKeyYUHCOHPSFNZOGM-RCXCOFGISA-N
MW1378.60 g/mol
LogP11.83
Rot. Bonds21

About N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 162017383) has the molecular formula C75H83F4N9O10S and a molecular weight of 1378.60 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
PubChem CID162017383
Molecular FormulaC75H83F4N9O10S
Molecular Weight1378.60 g/mol
Exact Mass1377.59
IUPAC NameN-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESNCc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1(F)F.NCc1cc(-c2cccc(NC(=O)[C@H]3C[C@@H]3C(F)F)c2)ccc1OC1CCOCC1.NCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3cccs3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C27H30F2N4O4.C25H27N3O3S.C23H26F2N2O3/c28-27(29)15-33(26(36)21-7-9-24(34)32-21)11-10-23(27)37-22-8-6-18(12-19(22)14-30)17-2-1-3-20(13-17)31-25(35)16-4-5-16;26-15-18-12-16(3-4-22(18)31-19-6-9-30-10-7-19)17-5-8-27-24(13-17)28-25(29)21-14-20(21)23-2-1-11-32-23;24-22(25)19-12-20(19)23(28)27-17-3-1-2-14(11-17)15-4-5-21(16(10-15)13-26)30-18-6-8-29-9-7-18/h1-3,6,8,12-13,16,21,23H,4-5,7,9-11,14-15,30H2,(H,31,35)(H,32,34);1-5,8,11-13,19-21H,6-7,9-10,14-15,26H2,(H,27,28,29);1-5,10-11,18-20,22H,6-9,12-13,26H2,(H,27,28)/t21-,23-;20-,21-;19-,20-/m010/s1
InChIKeyYUHCOHPSFNZOGM-RCXCOFGISA-N
XLogP11.83
TPSA273.81 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001378.60
LogP ≤ 511.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (CID 162017383) is N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is NCc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1(F)F.NCc1cc(-c2cccc(NC(=O)[C@H]3C[C@@H]3C(F)F)c2)ccc1OC1CCOCC1.NCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3cccs3)c2)ccc1OC1CCOCC1.
What is the InChIKey of N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is YUHCOHPSFNZOGM-RCXCOFGISA-N. The full InChI is InChI=1S/C27H30F2N4O4.C25H27N3O3S.C23H26F2N2O3/c28-27(29)15-33(26(36)21-7-9-24(34)32-21)11-10-23(27)37-22-8-6-18(12-19(22)14-30)17-2-1-3-20(13-17)31-25(35)16-4-5-16;26-15-18-12-16(3-4-22(18)31-19-6-9-30-10-7-19)17-5-8-27-24(13-17)28-25(29)21-14-20(21)23-2-1-11-32-23;24-22(25)19-12-20(19)23(28)27-17-3-1-2-14(11-17)15-4-5-21(16(10-15)13-26)30-18-6-8-29-9-7-18/h1-3,6,8,12-13,16,21,23H,4-5,7,9-11,14-15,30H2,(H,31,35)(H,32,34);1-5,8,11-13,19-21H,6-7,9-10,14-15,26H2,(H,27,28,29);1-5,10-11,18-20,22H,6-9,12-13,26H2,(H,27,28)/t21-,23-;20-,21-;19-,20-/m010/s1.
What are the key properties of N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 1378.60 g/mol, XLogP of 11.83, 21 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 162017383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).