7-[4-[[3-[1-(2,6-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one

C27H20F6N6O3 — CID 167265512

About 7-[4-[[3-[1-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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 167265512) has the molecular formula C27H20F6N6O3 and a molecular weight of 590.48 g/mol. Its IUPAC name is 7-[4-[[3-[1-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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: 167265512
• Molecular Formula: C27H20F6N6O3
• Molecular Weight: 590.48 g/mol
• Exact Mass: 590.15
• IUPAC Name: 7-[4-[[3-[1-(2,6-difluorophenyl)-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(-c5c(F)cccc5F)c4C(F)(F)F)cc3F)c21
• InChI: InChI=1S/C27H20F6N6O3/c1-12(2)38-21-19(8-9-34-24(21)37-26(38)40)41-18-7-6-13(10-17(18)30)36-25-22(42-25)14-11-35-39(23(14)27(31,32)33)20-15(28)4-3-5-16(20)29/h3-12,22,25,36H,1-2H3,(H,34,37,40)
• InChIKey: ZTARVPSKRUTTCC-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.48
LogP ≤ 5	6.23
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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]-2-fluorophenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one (CID 167265512) is 7-[4-[[3-[1-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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(-c5c(F)cccc5F)c4C(F)(F)F)cc3F)c21.

What is the InChIKey of 7-[4-[[3-[1-(2,6-difluorophenyl)-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 ZTARVPSKRUTTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N6O3/c1-12(2)38-21-19(8-9-34-24(21)37-26(38)40)41-18-7-6-13(10-17(18)30)36-25-22(42-25)14-11-35-39(23(14)27(31,32)33)20-15(28)4-3-5-16(20)29/h3-12,22,25,36H,1-2H3,(H,34,37,40).

What are the key properties of 7-[4-[[3-[1-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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 590.48 g/mol, XLogP of 6.23, 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-(2,6-difluorophenyl)-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 167265512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).