N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C57H56ClF5N8O5 — CID 171540517

About N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 171540517) has the molecular formula C57H56ClF5N8O5 and a molecular weight of 1063.57 g/mol. Its IUPAC name is N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 171540517
• Molecular Formula: C57H56ClF5N8O5
• Molecular Weight: 1063.57 g/mol
• Exact Mass: 1062.40
• IUPAC Name: N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: COc1cc2nn(C3CCC(CN4CCC(Cc5ccc(C(=O)c6c(-c7c(F)ccc(F)c7C)c(C(=O)N[C@@H](CC(N)=O)c7cccc(Cl)c7)cn6C)cc5)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C57H56ClF5N8O5/c1-32-42(59)18-19-43(60)51(32)52-41(55(74)66-45(28-50(64)72)37-6-4-7-39(58)25-37)31-69(2)53(52)54(73)36-14-10-33(11-15-36)24-34-20-22-70(23-21-34)29-35-12-16-40(17-13-35)71-30-38-26-47(48(76-3)27-46(38)68-71)67-56(75)44-8-5-9-49(65-44)57(61,62)63/h4-11,14-15,18-19,25-27,30-31,34-35,40,45H,12-13,16-17,20-24,28-29H2,1-3H3,(H2,64,72)(H,66,74)(H,67,75)/t35?,40?,45-/m0/s1
• InChIKey: POTOGHXUKIUDBX-JUVCUKOASA-N
• XLogP: 11.22
• TPSA: 166.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.57
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 171540517) is N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(C3CCC(CN4CCC(Cc5ccc(C(=O)c6c(-c7c(F)ccc(F)c7C)c(C(=O)N[C@@H](CC(N)=O)c7cccc(Cl)c7)cn6C)cc5)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is POTOGHXUKIUDBX-JUVCUKOASA-N. The full InChI is InChI=1S/C57H56ClF5N8O5/c1-32-42(59)18-19-43(60)51(32)52-41(55(74)66-45(28-50(64)72)37-6-4-7-39(58)25-37)31-69(2)53(52)54(73)36-14-10-33(11-15-36)24-34-20-22-70(23-21-34)29-35-12-16-40(17-13-35)71-30-38-26-47(48(76-3)27-46(38)68-71)67-56(75)44-8-5-9-49(65-44)57(61,62)63/h4-11,14-15,18-19,25-27,30-31,34-35,40,45H,12-13,16-17,20-24,28-29H2,1-3H3,(H2,64,72)(H,66,74)(H,67,75)/t35?,40?,45-/m0/s1.

What are the key properties of N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 1063.57 g/mol, XLogP of 11.22, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[4-[[4-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-3-(3,6-difluoro-2-methylphenyl)-1-methylpyrrole-2-carbonyl]phenyl]methyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 171540517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).