2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one

C33H28FN7O — CID 11534157

About 2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one

2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one (PubChem CID 11534157) has the molecular formula C33H28FN7O and a molecular weight of 557.63 g/mol. Its IUPAC name is 2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one.

Molecular Properties

• Compound Name: 2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
• PubChem CID: 11534157
• Molecular Formula: C33H28FN7O
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.23
• IUPAC Name: 2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
• SMILES: O=c1[nH]ccc2nc(-c3ccc(CN4CCC(F)(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12
• InChI: InChI=1S/C33H28FN7O/c34-33(32-38-30(39-40-32)28-8-4-5-16-35-28)14-18-41(19-15-33)21-22-9-11-24(12-10-22)29-25(23-6-2-1-3-7-23)20-26-27(37-29)13-17-36-31(26)42/h1-13,16-17,20H,14-15,18-19,21H2,(H,36,42)(H,38,39,40)
• InChIKey: CBHHSNZVHHPGGH-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

The IUPAC name of 2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one (CID 11534157) is 2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one.

What is the SMILES notation for 2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

The canonical SMILES for 2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one is O=c1[nH]ccc2nc(-c3ccc(CN4CCC(F)(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12.

What is the InChIKey of 2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

The InChIKey is CBHHSNZVHHPGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN7O/c34-33(32-38-30(39-40-32)28-8-4-5-16-35-28)14-18-41(19-15-33)21-22-9-11-24(12-10-22)29-25(23-6-2-1-3-7-23)20-26-27(37-29)13-17-36-31(26)42/h1-13,16-17,20H,14-15,18-19,21H2,(H,36,42)(H,38,39,40).

What are the key properties of 2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one has a molecular weight of 557.63 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 11534157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).