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

C22H22F3N7O4S — CID 177235810

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

ethyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropane-1-carboxylate (PubChem CID 177235810) has the molecular formula C22H22F3N7O4S and a molecular weight of 537.52 g/mol. Its IUPAC name is ethyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropane-1-carboxylate
• PubChem CID: 177235810
• Molecular Formula: C22H22F3N7O4S
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.14
• IUPAC Name: ethyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(Nc2ccnc3c(-c4nc5cc(C(F)(F)F)ncc5n4C)c(S(=O)(=O)CC)nn23)CC1
• InChI: InChI=1S/C22H22F3N7O4S/c1-4-36-20(33)21(7-8-21)29-15-6-9-26-17-16(19(30-32(15)17)37(34,35)5-2)18-28-12-10-14(22(23,24)25)27-11-13(12)31(18)3/h6,9-11,29H,4-5,7-8H2,1-3H3
• InChIKey: RXBMRXSVLVZLAH-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 133.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropane-1-carboxylate (CID 177235810) is ethyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropane-1-carboxylate is CCOC(=O)C1(Nc2ccnc3c(-c4nc5cc(C(F)(F)F)ncc5n4C)c(S(=O)(=O)CC)nn23)CC1.

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

The InChIKey is RXBMRXSVLVZLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O4S/c1-4-36-20(33)21(7-8-21)29-15-6-9-26-17-16(19(30-32(15)17)37(34,35)5-2)18-28-12-10-14(22(23,24)25)27-11-13(12)31(18)3/h6,9-11,29H,4-5,7-8H2,1-3H3.

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

ethyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropane-1-carboxylate has a molecular weight of 537.52 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 177235810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).