N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide

C71H80F2N12O11 — CID 159459003

About N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide

N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide (PubChem CID 159459003) has the molecular formula C71H80F2N12O11 and a molecular weight of 1315.49 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 159459003
• Molecular Formula: C71H80F2N12O11
• Molecular Weight: 1315.49 g/mol
• Exact Mass: 1314.60
• IUPAC Name: N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(CN)c2)ccn1.CC(=O)OC1(C(=O)Nc2cccc(-c3ccc(OC4CCOCC4)c(CN)c3)c2)CC1.NCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F
• InChI: InChI=1S/C24H25F2N7O3.C24H28N2O5.C23H27N3O3/c25-24(26)12-33(23(35)21-29-13-30-32-21)8-6-20(24)36-19-4-3-15(9-16(19)11-27)18-10-17(5-7-28-18)31-22(34)14-1-2-14;1-16(27)31-24(9-10-24)23(28)26-20-4-2-3-17(14-20)18-5-6-22(19(13-18)15-25)30-21-7-11-29-12-8-21;1-2-15-12-20(15)23(27)26-22-13-17(5-8-25-22)16-3-4-21(18(11-16)14-24)29-19-6-9-28-10-7-19/h3-5,7,9-10,13-14,20H,1-2,6,8,11-12,27H2,(H,28,31,34)(H,29,30,32);2-6,13-14,21H,7-12,15,25H2,1H3,(H,26,28);2-5,8,11,13,15,19-20H,1,6-7,9-10,12,14,24H2,(H,25,26,27)/t20-;;15-,20-/m0.1/s1
• InChIKey: LUIQHXCCAILIHW-QDGQXWCFSA-N
• XLogP: 9.53
• TPSA: 325.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1315.49
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide (CID 159459003) is N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(CN)c2)ccn1.CC(=O)OC1(C(=O)Nc2cccc(-c3ccc(OC4CCOCC4)c(CN)c3)c2)CC1.NCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F.

What is the InChIKey of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is LUIQHXCCAILIHW-QDGQXWCFSA-N. The full InChI is InChI=1S/C24H25F2N7O3.C24H28N2O5.C23H27N3O3/c25-24(26)12-33(23(35)21-29-13-30-32-21)8-6-20(24)36-19-4-3-15(9-16(19)11-27)18-10-17(5-7-28-18)31-22(34)14-1-2-14;1-16(27)31-24(9-10-24)23(28)26-20-4-2-3-17(14-20)18-5-6-22(19(13-18)15-25)30-21-7-11-29-12-8-21;1-2-15-12-20(15)23(27)26-22-13-17(5-8-25-22)16-3-4-21(18(11-16)14-24)29-19-6-9-28-10-7-19/h3-5,7,9-10,13-14,20H,1-2,6,8,11-12,27H2,(H,28,31,34)(H,29,30,32);2-6,13-14,21H,7-12,15,25H2,1H3,(H,26,28);2-5,8,11,13,15,19-20H,1,6-7,9-10,12,14,24H2,(H,25,26,27)/t20-;;15-,20-/m0.1/s1.

What are the key properties of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide?

N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 1315.49 g/mol, XLogP of 9.53, 21 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;cis-(1R,2S)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 159459003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).