7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one

C22H15F6N7O2 — CID 176900846

About 7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one

7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one (PubChem CID 176900846) has the molecular formula C22H15F6N7O2 and a molecular weight of 523.40 g/mol. Its IUPAC name is 7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: 7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one
• PubChem CID: 176900846
• Molecular Formula: C22H15F6N7O2
• Molecular Weight: 523.40 g/mol
• Exact Mass: 523.12
• IUPAC Name: 7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one
• SMILES: C=C(F)C(=O)N1CC(n2c(=O)n(-c3ccc(C(F)(F)F)nc3)c3nccc(-c4cnn(C(F)F)c4)c32)C1
• InChI: InChI=1S/C22H15F6N7O2/c1-11(23)19(36)32-9-14(10-32)34-17-15(12-6-31-33(8-12)20(24)25)4-5-29-18(17)35(21(34)37)13-2-3-16(30-7-13)22(26,27)28/h2-8,14,20H,1,9-10H2
• InChIKey: AJGUAXPNBFYTIM-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 90.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.40
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one?

The IUPAC name of 7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one (CID 176900846) is 7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one.

What is the SMILES notation for 7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one?

The canonical SMILES for 7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one is C=C(F)C(=O)N1CC(n2c(=O)n(-c3ccc(C(F)(F)F)nc3)c3nccc(-c4cnn(C(F)F)c4)c32)C1.

What is the InChIKey of 7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one?

The InChIKey is AJGUAXPNBFYTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N7O2/c1-11(23)19(36)32-9-14(10-32)34-17-15(12-6-31-33(8-12)20(24)25)4-5-29-18(17)35(21(34)37)13-2-3-16(30-7-13)22(26,27)28/h2-8,14,20H,1,9-10H2.

What are the key properties of 7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one?

7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 523.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-(difluoromethyl)pyrazol-4-yl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 176900846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).