2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile

C25H24F3N9O — CID 146591622

About 2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile

2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile (PubChem CID 146591622) has the molecular formula C25H24F3N9O and a molecular weight of 523.52 g/mol. Its IUPAC name is 2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
• PubChem CID: 146591622
• Molecular Formula: C25H24F3N9O
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.21
• IUPAC Name: 2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2ccc(-c3nc(-c4cnn(C5CCCCO5)n4)cc4ncccc34)n2)CN(CC(F)(F)F)C1
• InChI: InChI=1S/C25H24F3N9O/c26-25(27,28)16-35-14-24(15-35,7-8-29)36-10-6-18(33-36)23-17-4-3-9-30-19(17)12-20(32-23)21-13-31-37(34-21)22-5-1-2-11-38-22/h3-4,6,9-10,12-13,22H,1-2,5,7,11,14-16H2
• InChIKey: IRWGMJOHKYTECO-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 110.57 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile (CID 146591622) is 2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile is N#CCC1(n2ccc(-c3nc(-c4cnn(C5CCCCO5)n4)cc4ncccc34)n2)CN(CC(F)(F)F)C1.

What is the InChIKey of 2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?

The InChIKey is IRWGMJOHKYTECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N9O/c26-25(27,28)16-35-14-24(15-35,7-8-29)36-10-6-18(33-36)23-17-4-3-9-30-19(17)12-20(32-23)21-13-31-37(34-21)22-5-1-2-11-38-22/h3-4,6,9-10,12-13,22H,1-2,5,7,11,14-16H2.

What are the key properties of 2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?

2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile has a molecular weight of 523.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[7-[2-(oxan-2-yl)triazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 146591622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).