7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one

C25H20F3N7O — CID 162608829

About 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one

7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one (PubChem CID 162608829) has the molecular formula C25H20F3N7O and a molecular weight of 491.48 g/mol. Its IUPAC name is 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one
• PubChem CID: 162608829
• Molecular Formula: C25H20F3N7O
• Molecular Weight: 491.48 g/mol
• Exact Mass: 491.17
• IUPAC Name: 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one
• SMILES: CC(n1cnnc1-c1cccc(-n2ccc3ccc(-n4cnc(C5CC5)c4)cc3c2=O)n1)C(F)(F)F
• InChI: InChI=1S/C25H20F3N7O/c1-15(25(26,27)28)35-14-30-32-23(35)20-3-2-4-22(31-20)34-10-9-16-7-8-18(11-19(16)24(34)36)33-12-21(29-13-33)17-5-6-17/h2-4,7-15,17H,5-6H2,1H3
• InChIKey: DWRGMHCOMVZNQY-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 83.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.48
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one?

The IUPAC name of 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one (CID 162608829) is 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one.

What is the SMILES notation for 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one?

The canonical SMILES for 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one is CC(n1cnnc1-c1cccc(-n2ccc3ccc(-n4cnc(C5CC5)c4)cc3c2=O)n1)C(F)(F)F.

What is the InChIKey of 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one?

The InChIKey is DWRGMHCOMVZNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O/c1-15(25(26,27)28)35-14-30-32-23(35)20-3-2-4-22(31-20)34-10-9-16-7-8-18(11-19(16)24(34)36)33-12-21(29-13-33)17-5-6-17/h2-4,7-15,17H,5-6H2,1H3.

What are the key properties of 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one?

7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one has a molecular weight of 491.48 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 162608829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).