N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-morpholin-4-yl-6-phosphanylphenyl)pyridine-2-carboxamide

C28H32F2N5O2P — CID 77467538

About N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-morpholin-4-yl-6-phosphanylphenyl)pyridine-2-carboxamide

N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-morpholin-4-yl-6-phosphanylphenyl)pyridine-2-carboxamide (PubChem CID 77467538) has the molecular formula C28H32F2N5O2P and a molecular weight of 539.57 g/mol. Its IUPAC name is N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-morpholin-4-yl-6-phosphanylphenyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-morpholin-4-yl-6-phosphanylphenyl)pyridine-2-carboxamide
• PubChem CID: 77467538
• Molecular Formula: C28H32F2N5O2P
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.23
• IUPAC Name: N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-morpholin-4-yl-6-phosphanylphenyl)pyridine-2-carboxamide
• SMILES: CC1CC(N)CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(N4CCOCC4)cc3P)n2)C1
• InChI: InChI=1S/C28H32F2N5O2P/c1-16-10-17(12-18(31)11-16)20-4-5-32-15-24(20)34-28(36)23-3-2-21(29)27(33-23)26-22(30)13-19(14-25(26)38)35-6-8-37-9-7-35/h2-5,13-18H,6-12,31,38H2,1H3,(H,34,36)
• InChIKey: YARCUVGSLPQGLR-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-morpholin-4-yl-6-phosphanylphenyl)pyridine-2-carboxamide (CID 77467538) is N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-morpholin-4-yl-6-phosphanylphenyl)pyridine-2-carboxamide.

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

The canonical SMILES for N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-morpholin-4-yl-6-phosphanylphenyl)pyridine-2-carboxamide is CC1CC(N)CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(N4CCOCC4)cc3P)n2)C1.

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

The InChIKey is YARCUVGSLPQGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N5O2P/c1-16-10-17(12-18(31)11-16)20-4-5-32-15-24(20)34-28(36)23-3-2-21(29)27(33-23)26-22(30)13-19(14-25(26)38)35-6-8-37-9-7-35/h2-5,13-18H,6-12,31,38H2,1H3,(H,34,36).

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

N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-morpholin-4-yl-6-phosphanylphenyl)pyridine-2-carboxamide has a molecular weight of 539.57 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-morpholin-4-yl-6-phosphanylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 77467538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).