7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one

C27H28F4N6O3 — CID 167265502

About 7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one

7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 167265502) has the molecular formula C27H28F4N6O3 and a molecular weight of 560.55 g/mol. Its IUPAC name is 7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: 7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one
• PubChem CID: 167265502
• Molecular Formula: C27H28F4N6O3
• Molecular Weight: 560.55 g/mol
• Exact Mass: 560.22
• IUPAC Name: 7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one
• SMILES: CC(C)n1c(=O)[nH]c2nccc(Oc3ccc(NC4OC4c4cnn(C5CCCCC5)c4C(F)(F)F)cc3F)c21
• InChI: InChI=1S/C27H28F4N6O3/c1-14(2)36-21-20(10-11-32-24(21)35-26(36)38)39-19-9-8-15(12-18(19)28)34-25-22(40-25)17-13-33-37(23(17)27(29,30)31)16-6-4-3-5-7-16/h8-14,16,22,25,34H,3-7H2,1-2H3,(H,32,35,38)
• InChIKey: CGNIOKDOHSIZBF-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.55
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one?

The IUPAC name of 7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one (CID 167265502) is 7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one.

What is the SMILES notation for 7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one?

The canonical SMILES for 7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one is CC(C)n1c(=O)[nH]c2nccc(Oc3ccc(NC4OC4c4cnn(C5CCCCC5)c4C(F)(F)F)cc3F)c21.

What is the InChIKey of 7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one?

The InChIKey is CGNIOKDOHSIZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O3/c1-14(2)36-21-20(10-11-32-24(21)35-26(36)38)39-19-9-8-15(12-18(19)28)34-25-22(40-25)17-13-33-37(23(17)27(29,30)31)16-6-4-3-5-7-16/h8-14,16,22,25,34H,3-7H2,1-2H3,(H,32,35,38).

What are the key properties of 7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one?

7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 560.55 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[3-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 167265502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).