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

C28H31F2N8O2P — CID 123256826

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

N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2-fluoro-6-phosphanylphenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 123256826) has the molecular formula C28H31F2N8O2P and a molecular weight of 580.58 g/mol. Its IUPAC name is N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2-fluoro-6-phosphanylphenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2-fluoro-6-phosphanylphenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 123256826
• Molecular Formula: C28H31F2N8O2P
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.23
• IUPAC Name: N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2-fluoro-6-phosphanylphenyl]-5-fluoropyridine-2-carboxamide
• SMILES: CCOCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3CC(C)C(n4ccnn4)C(N)C3)ccc2F)c(P)c1
• InChI: InChI=1S/C28H31F2N8O2P/c1-3-40-15-17-10-19(30)25(24(41)11-17)26-18(29)4-5-21(34-26)28(39)35-22-12-32-7-6-23(22)37-13-16(2)27(20(31)14-37)38-9-8-33-36-38/h4-12,16,20,27H,3,13-15,31,41H2,1-2H3,(H,35,39)
• InChIKey: LJGMBJZNYFEALA-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 124.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2-fluoro-6-phosphanylphenyl]-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2-fluoro-6-phosphanylphenyl]-5-fluoropyridine-2-carboxamide (CID 123256826) is N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2-fluoro-6-phosphanylphenyl]-5-fluoropyridine-2-carboxamide.

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

The canonical SMILES for N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2-fluoro-6-phosphanylphenyl]-5-fluoropyridine-2-carboxamide is CCOCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3CC(C)C(n4ccnn4)C(N)C3)ccc2F)c(P)c1.

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

The InChIKey is LJGMBJZNYFEALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N8O2P/c1-3-40-15-17-10-19(30)25(24(41)11-17)26-18(29)4-5-21(34-26)28(39)35-22-12-32-7-6-23(22)37-13-16(2)27(20(31)14-37)38-9-8-33-36-38/h4-12,16,20,27H,3,13-15,31,41H2,1-2H3,(H,35,39).

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

N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2-fluoro-6-phosphanylphenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 580.58 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2-fluoro-6-phosphanylphenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 123256826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).