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

C27H21F5N6O3 — CID 167265478

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

7-[2-fluoro-4-[[3-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]phenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 167265478) has the molecular formula C27H21F5N6O3 and a molecular weight of 572.49 g/mol. Its IUPAC name is 7-[2-fluoro-4-[[3-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]phenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: 7-[2-fluoro-4-[[3-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]phenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one
• PubChem CID: 167265478
• Molecular Formula: C27H21F5N6O3
• Molecular Weight: 572.49 g/mol
• Exact Mass: 572.16
• IUPAC Name: 7-[2-fluoro-4-[[3-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]phenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one
• SMILES: CC(C)n1c(=O)[nH]c2nccc(Oc3ccc(NC4OC4c4cnn(-c5ccccc5F)c4C(F)(F)F)cc3F)c21
• InChI: InChI=1S/C27H21F5N6O3/c1-13(2)37-21-20(9-10-33-24(21)36-26(37)39)40-19-8-7-14(11-17(19)29)35-25-22(41-25)15-12-34-38(23(15)27(30,31)32)18-6-4-3-5-16(18)28/h3-13,22,25,35H,1-2H3,(H,33,36,39)
• InChIKey: AQVKVIFSIKQUCX-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.49
LogP ≤ 5	6.09
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-[2-fluoro-4-[[3-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]phenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one?

The IUPAC name of 7-[2-fluoro-4-[[3-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]phenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one (CID 167265478) is 7-[2-fluoro-4-[[3-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]phenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one.

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

The canonical SMILES for 7-[2-fluoro-4-[[3-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]phenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one is CC(C)n1c(=O)[nH]c2nccc(Oc3ccc(NC4OC4c4cnn(-c5ccccc5F)c4C(F)(F)F)cc3F)c21.

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

The InChIKey is AQVKVIFSIKQUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5N6O3/c1-13(2)37-21-20(9-10-33-24(21)36-26(37)39)40-19-8-7-14(11-17(19)29)35-25-22(41-25)15-12-34-38(23(15)27(30,31)32)18-6-4-3-5-16(18)28/h3-13,22,25,35H,1-2H3,(H,33,36,39).

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

7-[2-fluoro-4-[[3-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]phenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 572.49 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-fluoro-4-[[3-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]phenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 167265478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).