N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide

C48H61ClF3N7O6 — CID 123410191

About N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide

N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide (PubChem CID 123410191) has the molecular formula C48H61ClF3N7O6 and a molecular weight of 924.51 g/mol. Its IUPAC name is N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 123410191
• Molecular Formula: C48H61ClF3N7O6
• Molecular Weight: 924.51 g/mol
• Exact Mass: 923.43
• IUPAC Name: N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide
• SMILES: COC(O)NC(C(=O)N1CC(C)CC1C1=NC=C(c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)CC5C)nc4)cc3OC(F)(F)F)cc2)CCC1C)C(C)C
• InChI: InChI=1S/C48H61ClF3N7O6/c1-27(2)41(56-46(63)64-9)44(61)59-25-28(3)20-38(59)42-29(4)10-11-33(23-54-42)31-12-14-32(15-13-31)35-21-36(49)37(22-39(35)65-48(50,51)52)55-43(60)34-16-17-40(53-24-34)58-19-18-57(26-30(58)5)45(62)47(6,7)8/h12-17,21-24,27-30,38,41,46,56,63H,10-11,18-20,25-26H2,1-9H3,(H,55,60)
• InChIKey: DIYKQFKSIGRFLW-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 148.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.51
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide (CID 123410191) is N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide is COC(O)NC(C(=O)N1CC(C)CC1C1=NC=C(c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)CC5C)nc4)cc3OC(F)(F)F)cc2)CCC1C)C(C)C.

What is the InChIKey of N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is DIYKQFKSIGRFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61ClF3N7O6/c1-27(2)41(56-46(63)64-9)44(61)59-25-28(3)20-38(59)42-29(4)10-11-33(23-54-42)31-12-14-32(15-13-31)35-21-36(49)37(22-39(35)65-48(50,51)52)55-43(60)34-16-17-40(53-24-34)58-19-18-57(26-30(58)5)45(62)47(6,7)8/h12-17,21-24,27-30,38,41,46,56,63H,10-11,18-20,25-26H2,1-9H3,(H,55,60).

What are the key properties of N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide?

N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 924.51 g/mol, XLogP of 8.62, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3-methyl-4,5-dihydro-3H-azepin-6-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 123410191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).