5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide

C30H33F2N4O3P — CID 123604819

About 5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide

5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 123604819) has the molecular formula C30H33F2N4O3P and a molecular weight of 566.59 g/mol. Its IUPAC name is 5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide
• PubChem CID: 123604819
• Molecular Formula: C30H33F2N4O3P
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.23
• IUPAC Name: 5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide
• SMILES: COC1CCC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(CN4CCCC4=O)cc3P)n2)CC1C
• InChI: InChI=1S/C30H33F2N4O3P/c1-17-12-19(5-8-25(17)39-2)20-9-10-33-15-24(20)35-30(38)23-7-6-21(31)29(34-23)28-22(32)13-18(14-26(28)40)16-36-11-3-4-27(36)37/h6-7,9-10,13-15,17,19,25H,3-5,8,11-12,16,40H2,1-2H3,(H,35,38)
• InChIKey: JHRATZIIKCFSJO-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide?

The IUPAC name of 5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide (CID 123604819) is 5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide?

The canonical SMILES for 5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide is COC1CCC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(CN4CCCC4=O)cc3P)n2)CC1C.

What is the InChIKey of 5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide?

The InChIKey is JHRATZIIKCFSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N4O3P/c1-17-12-19(5-8-25(17)39-2)20-9-10-33-15-24(20)35-30(38)23-7-6-21(31)29(34-23)28-22(32)13-18(14-26(28)40)16-36-11-3-4-27(36)37/h6-7,9-10,13-15,17,19,25H,3-5,8,11-12,16,40H2,1-2H3,(H,35,38).

What are the key properties of 5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide?

5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 566.59 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-6-[2-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]-6-phosphanylphenyl]-N-[4-(4-methoxy-3-methylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 123604819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).