N-[4-[3-amino-5-methyl-4-(methylsulfonylmethyl)cyclohexyl]-3-pyridinyl]-5-fluoro-6-[2-fluoro-4-(4-hydroxyoxan-4-yl)-6-phosphanylphenyl]pyridine-2-carboxamide

C31H37F2N4O5PS — CID 123617043

About N-[4-[3-amino-5-methyl-4-(methylsulfonylmethyl)cyclohexyl]-3-pyridinyl]-5-fluoro-6-[2-fluoro-4-(4-hydroxyoxan-4-yl)-6-phosphanylphenyl]pyridine-2-carboxamide

N-[4-[3-amino-5-methyl-4-(methylsulfonylmethyl)cyclohexyl]-3-pyridinyl]-5-fluoro-6-[2-fluoro-4-(4-hydroxyoxan-4-yl)-6-phosphanylphenyl]pyridine-2-carboxamide (PubChem CID 123617043) has the molecular formula C31H37F2N4O5PS and a molecular weight of 646.70 g/mol. Its IUPAC name is N-[4-[3-amino-5-methyl-4-(methylsulfonylmethyl)cyclohexyl]-3-pyridinyl]-5-fluoro-6-[2-fluoro-4-(4-hydroxyoxan-4-yl)-6-phosphanylphenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-amino-5-methyl-4-(methylsulfonylmethyl)cyclohexyl]-3-pyridinyl]-5-fluoro-6-[2-fluoro-4-(4-hydroxyoxan-4-yl)-6-phosphanylphenyl]pyridine-2-carboxamide
• PubChem CID: 123617043
• Molecular Formula: C31H37F2N4O5PS
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.22
• IUPAC Name: N-[4-[3-amino-5-methyl-4-(methylsulfonylmethyl)cyclohexyl]-3-pyridinyl]-5-fluoro-6-[2-fluoro-4-(4-hydroxyoxan-4-yl)-6-phosphanylphenyl]pyridine-2-carboxamide
• SMILES: CC1CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3P)n2)CC(N)C1CS(C)(=O)=O
• InChI: InChI=1S/C31H37F2N4O5PS/c1-17-11-18(12-24(34)21(17)16-44(2,40)41)20-5-8-35-15-26(20)37-30(38)25-4-3-22(32)29(36-25)28-23(33)13-19(14-27(28)43)31(39)6-9-42-10-7-31/h3-5,8,13-15,17-18,21,24,39H,6-7,9-12,16,34,43H2,1-2H3,(H,37,38)
• InChIKey: FIYOYSGQXNVMSX-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-methyl-4-(methylsulfonylmethyl)cyclohexyl]-3-pyridinyl]-5-fluoro-6-[2-fluoro-4-(4-hydroxyoxan-4-yl)-6-phosphanylphenyl]pyridine-2-carboxamide?

The IUPAC name of N-[4-[3-amino-5-methyl-4-(methylsulfonylmethyl)cyclohexyl]-3-pyridinyl]-5-fluoro-6-[2-fluoro-4-(4-hydroxyoxan-4-yl)-6-phosphanylphenyl]pyridine-2-carboxamide (CID 123617043) is N-[4-[3-amino-5-methyl-4-(methylsulfonylmethyl)cyclohexyl]-3-pyridinyl]-5-fluoro-6-[2-fluoro-4-(4-hydroxyoxan-4-yl)-6-phosphanylphenyl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[4-[3-amino-5-methyl-4-(methylsulfonylmethyl)cyclohexyl]-3-pyridinyl]-5-fluoro-6-[2-fluoro-4-(4-hydroxyoxan-4-yl)-6-phosphanylphenyl]pyridine-2-carboxamide is CC1CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3P)n2)CC(N)C1CS(C)(=O)=O.

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

The InChIKey is FIYOYSGQXNVMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N4O5PS/c1-17-11-18(12-24(34)21(17)16-44(2,40)41)20-5-8-35-15-26(20)37-30(38)25-4-3-22(32)29(36-25)28-23(33)13-19(14-27(28)43)31(39)6-9-42-10-7-31/h3-5,8,13-15,17-18,21,24,39H,6-7,9-12,16,34,43H2,1-2H3,(H,37,38).

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

N-[4-[3-amino-5-methyl-4-(methylsulfonylmethyl)cyclohexyl]-3-pyridinyl]-5-fluoro-6-[2-fluoro-4-(4-hydroxyoxan-4-yl)-6-phosphanylphenyl]pyridine-2-carboxamide has a molecular weight of 646.70 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-amino-5-methyl-4-(methylsulfonylmethyl)cyclohexyl]-3-pyridinyl]-5-fluoro-6-[2-fluoro-4-(4-hydroxyoxan-4-yl)-6-phosphanylphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 123617043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).