N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate

C70H81F2N13O12 — CID 158792064

About N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate

N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 158792064) has the molecular formula C70H81F2N13O12 and a molecular weight of 1334.49 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate
• PubChem CID: 158792064
• Molecular Formula: C70H81F2N13O12
• Molecular Weight: 1334.49 g/mol
• Exact Mass: 1333.61
• IUPAC Name: N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(CN)c2)ncn1.Cc1nc(C(=O)N2CC[C@H](Oc3ccc(-c4cc(NC(=O)C5CC5)ccn4)cc3CN)C(F)(F)C2)n[nH]1.NCc1cc(-c2cccc(NC(=O)C3(O)CC3)c2)ccc1OC1CCOCC1
• InChI: InChI=1S/C25H27F2N7O3.C23H28N4O5.C22H26N2O4/c1-14-30-22(33-32-14)24(36)34-9-7-21(25(26,27)13-34)37-20-5-4-16(10-17(20)12-28)19-11-18(6-8-29-19)31-23(35)15-2-3-15;1-2-31-23(29)18-10-17(18)22(28)27-21-11-19(25-13-26-21)14-3-4-20(15(9-14)12-24)32-16-5-7-30-8-6-16;23-14-17-12-16(4-5-20(17)28-19-6-10-27-11-7-19)15-2-1-3-18(13-15)24-21(25)22(26)8-9-22/h4-6,8,10-11,15,21H,2-3,7,9,12-13,28H2,1H3,(H,29,31,35)(H,30,32,33);3-4,9,11,13,16-18H,2,5-8,10,12,24H2,1H3,(H,25,26,27,28);1-5,12-13,19,26H,6-11,14,23H2,(H,24,25)/t21-;17-,18-;/m01./s1
• InChIKey: ISKBRWGWDXSDSW-SQMXZOHGSA-N
• XLogP: 8.04
• TPSA: 358.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1334.49
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?

The IUPAC name of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate (CID 158792064) is N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate.

What is the SMILES notation for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?

The canonical SMILES for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(CN)c2)ncn1.Cc1nc(C(=O)N2CC[C@H](Oc3ccc(-c4cc(NC(=O)C5CC5)ccn4)cc3CN)C(F)(F)C2)n[nH]1.NCc1cc(-c2cccc(NC(=O)C3(O)CC3)c2)ccc1OC1CCOCC1.

What is the InChIKey of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?

The InChIKey is ISKBRWGWDXSDSW-SQMXZOHGSA-N. The full InChI is InChI=1S/C25H27F2N7O3.C23H28N4O5.C22H26N2O4/c1-14-30-22(33-32-14)24(36)34-9-7-21(25(26,27)13-34)37-20-5-4-16(10-17(20)12-28)19-11-18(6-8-29-19)31-23(35)15-2-3-15;1-2-31-23(29)18-10-17(18)22(28)27-21-11-19(25-13-26-21)14-3-4-20(15(9-14)12-24)32-16-5-7-30-8-6-16;23-14-17-12-16(4-5-20(17)28-19-6-10-27-11-7-19)15-2-1-3-18(13-15)24-21(25)22(26)8-9-22/h4-6,8,10-11,15,21H,2-3,7,9,12-13,28H2,1H3,(H,29,31,35)(H,30,32,33);3-4,9,11,13,16-18H,2,5-8,10,12,24H2,1H3,(H,25,26,27,28);1-5,12-13,19,26H,6-11,14,23H2,(H,24,25)/t21-;17-,18-;/m01./s1.

What are the key properties of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?

N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 1334.49 g/mol, XLogP of 8.04, 21 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]-1-hydroxycyclopropane-1-carboxamide;trans-ethyl (1R,2R)-2-[[6-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 158792064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).