methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate

C22H20F3N7O5S — CID 177236390

About methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate

methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 177236390) has the molecular formula C22H20F3N7O5S and a molecular weight of 551.51 g/mol. Its IUPAC name is methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 177236390
• Molecular Formula: C22H20F3N7O5S
• Molecular Weight: 551.51 g/mol
• Exact Mass: 551.12
• IUPAC Name: methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: CCS(=O)(=O)c1nn2c(C(=O)NC3(C(=O)OC)CC3)ccnc2c1-c1nc2cc(C(F)(F)F)ncc2n1C
• InChI: InChI=1S/C22H20F3N7O5S/c1-4-38(35,36)19-15(17-28-11-9-14(22(23,24)25)27-10-13(11)31(17)2)16-26-8-5-12(32(16)30-19)18(33)29-21(6-7-21)20(34)37-3/h5,8-10H,4,6-7H2,1-3H3,(H,29,33)
• InChIKey: AWHHHLSTFFRRHV-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 150.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.51
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate (CID 177236390) is methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate is CCS(=O)(=O)c1nn2c(C(=O)NC3(C(=O)OC)CC3)ccnc2c1-c1nc2cc(C(F)(F)F)ncc2n1C.

What is the InChIKey of methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is AWHHHLSTFFRRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O5S/c1-4-38(35,36)19-15(17-28-11-9-14(22(23,24)25)27-10-13(11)31(17)2)16-26-8-5-12(32(16)30-19)18(33)29-21(6-7-21)20(34)37-3/h5,8-10H,4,6-7H2,1-3H3,(H,29,33).

What are the key properties of methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate?

methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 551.51 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 177236390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).