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

C33H26F3N7O — CID 11642821

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

3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one (PubChem CID 11642821) has the molecular formula C33H26F3N7O and a molecular weight of 593.61 g/mol. Its IUPAC name is 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one.

Molecular Properties

• Compound Name: 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
• PubChem CID: 11642821
• Molecular Formula: C33H26F3N7O
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.22
• IUPAC Name: 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
• SMILES: O=c1[nH]ccc2nc(-c3ccc(CN4CC(c5nc(-c6ccccn6)n[nH]5)C(C(F)(F)F)C4)cc3)c(-c3ccccc3)cc12
• InChI: InChI=1S/C33H26F3N7O/c34-33(35,36)26-19-43(18-25(26)30-40-31(42-41-30)28-8-4-5-14-37-28)17-20-9-11-22(12-10-20)29-23(21-6-2-1-3-7-21)16-24-27(39-29)13-15-38-32(24)44/h1-16,25-26H,17-19H2,(H,38,44)(H,40,41,42)
• InChIKey: ZLLMOOAKXJAGHU-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one (CID 11642821) is 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one.

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

The canonical SMILES for 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one is O=c1[nH]ccc2nc(-c3ccc(CN4CC(c5nc(-c6ccccn6)n[nH]5)C(C(F)(F)F)C4)cc3)c(-c3ccccc3)cc12.

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

The InChIKey is ZLLMOOAKXJAGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N7O/c34-33(35,36)26-19-43(18-25(26)30-40-31(42-41-30)28-8-4-5-14-37-28)17-20-9-11-22(12-10-20)29-23(21-6-2-1-3-7-21)16-24-27(39-29)13-15-38-32(24)44/h1-16,25-26H,17-19H2,(H,38,44)(H,40,41,42).

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

3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one has a molecular weight of 593.61 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 11642821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).