(3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone

C20H16F5N7O3S — CID 177236252

About (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone

(3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone (PubChem CID 177236252) has the molecular formula C20H16F5N7O3S and a molecular weight of 529.45 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone
• PubChem CID: 177236252
• Molecular Formula: C20H16F5N7O3S
• Molecular Weight: 529.45 g/mol
• Exact Mass: 529.10
• IUPAC Name: (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone
• SMILES: CCS(=O)(=O)c1nn2c(C(=O)N3CC(F)(F)C3)ccnc2c1-c1nc2cc(C(F)(F)F)cnc2n1C
• InChI: InChI=1S/C20H16F5N7O3S/c1-3-36(34,35)17-13(16-28-11-6-10(20(23,24)25)7-27-14(11)30(16)2)15-26-5-4-12(32(15)29-17)18(33)31-8-19(21,22)9-31/h4-7H,3,8-9H2,1-2H3
• InChIKey: OMADHDKTLUNAIF-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 115.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone?

The IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone (CID 177236252) is (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone.

What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone?

The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone is CCS(=O)(=O)c1nn2c(C(=O)N3CC(F)(F)C3)ccnc2c1-c1nc2cc(C(F)(F)F)cnc2n1C.

What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone?

The InChIKey is OMADHDKTLUNAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N7O3S/c1-3-36(34,35)17-13(16-28-11-6-10(20(23,24)25)7-27-14(11)30(16)2)15-26-5-4-12(32(15)29-17)18(33)31-8-19(21,22)9-31/h4-7H,3,8-9H2,1-2H3.

What are the key properties of (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone?

(3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone has a molecular weight of 529.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone is sourced from PubChem (CID 177236252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).