N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide

C29H24ClFIN3O3 — CID 177340468

About N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide

N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 177340468) has the molecular formula C29H24ClFIN3O3 and a molecular weight of 643.88 g/mol. Its IUPAC name is N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide
• PubChem CID: 177340468
• Molecular Formula: C29H24ClFIN3O3
• Molecular Weight: 643.88 g/mol
• Exact Mass: 643.05
• IUPAC Name: N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide
• SMILES: COc1nc(-c2cccc(-c3c(F)ccc(NC(=O)c4ccc(I)n(C)c4=O)c3C)c2Cl)cc2c1CCC2
• InChI: InChI=1S/C29H24ClFIN3O3/c1-15-22(33-27(36)20-10-13-24(32)35(2)29(20)37)12-11-21(31)25(15)19-9-5-8-18(26(19)30)23-14-16-6-4-7-17(16)28(34-23)38-3/h5,8-14H,4,6-7H2,1-3H3,(H,33,36)
• InChIKey: AEDWHPUHMQAVFK-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.88
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide (CID 177340468) is N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide is COc1nc(-c2cccc(-c3c(F)ccc(NC(=O)c4ccc(I)n(C)c4=O)c3C)c2Cl)cc2c1CCC2.

What is the InChIKey of N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide?

The InChIKey is AEDWHPUHMQAVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFIN3O3/c1-15-22(33-27(36)20-10-13-24(32)35(2)29(20)37)12-11-21(31)25(15)19-9-5-8-18(26(19)30)23-14-16-6-4-7-17(16)28(34-23)38-3/h5,8-14H,4,6-7H2,1-3H3,(H,33,36).

What are the key properties of N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide?

N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 643.88 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-6-iodo-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 177340468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).