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

C26H26F4N6O4 — CID 167265899

About 7-[2-fluoro-4-[[3-[1-(oxan-3-yl)-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-(oxan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]phenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 167265899) has the molecular formula C26H26F4N6O4 and a molecular weight of 562.52 g/mol. Its IUPAC name is 7-[2-fluoro-4-[[3-[1-(oxan-3-yl)-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-(oxan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]phenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one
• PubChem CID: 167265899
• Molecular Formula: C26H26F4N6O4
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.20
• IUPAC Name: 7-[2-fluoro-4-[[3-[1-(oxan-3-yl)-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(C5CCCOC5)c4C(F)(F)F)cc3F)c21
• InChI: InChI=1S/C26H26F4N6O4/c1-13(2)35-20-19(7-8-31-23(20)34-25(35)37)39-18-6-5-14(10-17(18)27)33-24-21(40-24)16-11-32-36(22(16)26(28,29)30)15-4-3-9-38-12-15/h5-8,10-11,13,15,21,24,33H,3-4,9,12H2,1-2H3,(H,31,34,37)
• InChIKey: KNXARTHACOQASF-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(oxan-3-yl)-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-(oxan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]oxiran-2-yl]amino]phenoxy]-1-propan-2-yl-3H-imidazo[4,5-b]pyridin-2-one (CID 167265899) is 7-[2-fluoro-4-[[3-[1-(oxan-3-yl)-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-(oxan-3-yl)-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-(oxan-3-yl)-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(C5CCCOC5)c4C(F)(F)F)cc3F)c21.

What is the InChIKey of 7-[2-fluoro-4-[[3-[1-(oxan-3-yl)-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 KNXARTHACOQASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O4/c1-13(2)35-20-19(7-8-31-23(20)34-25(35)37)39-18-6-5-14(10-17(18)27)33-24-21(40-24)16-11-32-36(22(16)26(28,29)30)15-4-3-9-38-12-15/h5-8,10-11,13,15,21,24,33H,3-4,9,12H2,1-2H3,(H,31,34,37).

What are the key properties of 7-[2-fluoro-4-[[3-[1-(oxan-3-yl)-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-(oxan-3-yl)-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 562.52 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-fluoro-4-[[3-[1-(oxan-3-yl)-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 167265899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).