5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C21H18F6N6O3S — CID 130300671

About 5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 130300671) has the molecular formula C21H18F6N6O3S and a molecular weight of 548.47 g/mol. Its IUPAC name is 5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
• PubChem CID: 130300671
• Molecular Formula: C21H18F6N6O3S
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.11
• IUPAC Name: 5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
• SMILES: CCS(=O)(=O)c1cc2c(nc1-c1nc3cc(C(F)(F)F)n(C4CC4)c(=O)c3n1C)nc(C(F)(F)F)n2C
• InChI: InChI=1S/C21H18F6N6O3S/c1-4-37(35,36)12-8-11-16(30-19(31(11)2)21(25,26)27)29-14(12)17-28-10-7-13(20(22,23)24)33(9-5-6-9)18(34)15(10)32(17)3/h7-9H,4-6H2,1-3H3
• InChIKey: MBXLYXBQHPCNCA-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 104.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

The IUPAC name of 5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 130300671) is 5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

What is the SMILES notation for 5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

The canonical SMILES for 5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCS(=O)(=O)c1cc2c(nc1-c1nc3cc(C(F)(F)F)n(C4CC4)c(=O)c3n1C)nc(C(F)(F)F)n2C.

What is the InChIKey of 5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

The InChIKey is MBXLYXBQHPCNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N6O3S/c1-4-37(35,36)12-8-11-16(30-19(31(11)2)21(25,26)27)29-14(12)17-28-10-7-13(20(22,23)24)33(9-5-6-9)18(34)15(10)32(17)3/h7-9H,4-6H2,1-3H3.

What are the key properties of 5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 548.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-[6-ethylsulfonyl-1-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 130300671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).