N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide

C25H27F2N4O2PS — CID 90055873

About N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide (PubChem CID 90055873) has the molecular formula C25H27F2N4O2PS and a molecular weight of 516.55 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide
• PubChem CID: 90055873
• Molecular Formula: C25H27F2N4O2PS
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide
• SMILES: C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3P)n2)C[C@@H](N)[C@H]1S(C)=O
• InChI: InChI=1S/C25H27F2N4O2PS/c1-13-10-14(11-18(28)24(13)35(2)33)15-8-9-29-12-20(15)31-25(32)19-7-6-17(27)23(30-19)22-16(26)4-3-5-21(22)34/h3-9,12-14,18,24H,10-11,28,34H2,1-2H3,(H,31,32)/t13-,14+,18+,24-,35?/m0/s1
• InChIKey: BZWPNIISVNEQDL-CXXVLEOVSA-N
• XLogP: 3.76
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
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 N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide?

The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide (CID 90055873) is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide?

The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3P)n2)C[C@@H](N)[C@H]1S(C)=O.

What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide?

The InChIKey is BZWPNIISVNEQDL-CXXVLEOVSA-N. The full InChI is InChI=1S/C25H27F2N4O2PS/c1-13-10-14(11-18(28)24(13)35(2)33)15-8-9-29-12-20(15)31-25(32)19-7-6-17(27)23(30-19)22-16(26)4-3-5-21(22)34/h3-9,12-14,18,24H,10-11,28,34H2,1-2H3,(H,31,32)/t13-,14+,18+,24-,35?/m0/s1.

What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide?

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 90055873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).