N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide

C27H29F2N4O3P — CID 77467556

About N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide

N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide (PubChem CID 77467556) has the molecular formula C27H29F2N4O3P and a molecular weight of 526.52 g/mol. Its IUPAC name is N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide
• PubChem CID: 77467556
• Molecular Formula: C27H29F2N4O3P
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.19
• IUPAC Name: N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide
• SMILES: CCC(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnccc3C3CC(C)C(O)C(N)C3)ccc2F)c(P)c1
• InChI: InChI=1S/C27H29F2N4O3P/c1-3-22(34)15-9-18(29)24(23(37)11-15)25-17(28)4-5-20(32-25)27(36)33-21-12-31-7-6-16(21)14-8-13(2)26(35)19(30)10-14/h4-7,9,11-14,19,26,35H,3,8,10,30,37H2,1-2H3,(H,33,36)
• InChIKey: XMXQKMWMECCDHZ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 118.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
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-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide?

The IUPAC name of N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide (CID 77467556) is N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide.

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

The canonical SMILES for N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide is CCC(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnccc3C3CC(C)C(O)C(N)C3)ccc2F)c(P)c1.

What is the InChIKey of N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide?

The InChIKey is XMXQKMWMECCDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N4O3P/c1-3-22(34)15-9-18(29)24(23(37)11-15)25-17(28)4-5-20(32-25)27(36)33-21-12-31-7-6-16(21)14-8-13(2)26(35)19(30)10-14/h4-7,9,11-14,19,26,35H,3,8,10,30,37H2,1-2H3,(H,33,36).

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

N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide has a molecular weight of 526.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 77467556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).