N-[4-[3-amino-5-methyl-4-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide

C25H25F2N8OP — CID 123770816

About N-[4-[3-amino-5-methyl-4-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide

N-[4-[3-amino-5-methyl-4-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide (PubChem CID 123770816) has the molecular formula C25H25F2N8OP and a molecular weight of 522.50 g/mol. Its IUPAC name is N-[4-[3-amino-5-methyl-4-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-amino-5-methyl-4-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide
• PubChem CID: 123770816
• Molecular Formula: C25H25F2N8OP
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.19
• IUPAC Name: N-[4-[3-amino-5-methyl-4-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide
• SMILES: CC1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3P)n2)CC(N)C1n1cncn1
• InChI: InChI=1S/C25H25F2N8OP/c1-14-10-34(11-17(28)24(14)35-13-30-12-31-35)20-7-8-29-9-19(20)33-25(36)18-6-5-16(27)23(32-18)22-15(26)3-2-4-21(22)37/h2-9,12-14,17,24H,10-11,28,37H2,1H3,(H,33,36)
• InChIKey: YPFPKMAYVCPLTD-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 114.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
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-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide?

The IUPAC name of N-[4-[3-amino-5-methyl-4-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide (CID 123770816) is N-[4-[3-amino-5-methyl-4-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide.

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

The canonical SMILES for N-[4-[3-amino-5-methyl-4-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide is CC1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3P)n2)CC(N)C1n1cncn1.

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

The InChIKey is YPFPKMAYVCPLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N8OP/c1-14-10-34(11-17(28)24(14)35-13-30-12-31-35)20-7-8-29-9-19(20)33-25(36)18-6-5-16(27)23(32-18)22-15(26)3-2-4-21(22)37/h2-9,12-14,17,24H,10-11,28,37H2,1H3,(H,33,36).

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

N-[4-[3-amino-5-methyl-4-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide has a molecular weight of 522.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-amino-5-methyl-4-(1,2,4-triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 123770816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).