2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C18H15F3N6O4S — CID 177236307

IUPAC2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCCS(=O)(=O)c1nn2c(C)c(C(=O)O)cnc2c1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C18H15F3N6O4S/c1-4-32(30,31)16-12(14-23-7-10(17(28)29)8(2)27(14)25-16)15-24-11-5-9(18(19,20)21)6-22-13(11)26(15)3/h5-7H,4H2,1-3H3,(H,28,29)
InChIKeyDNTINAOGFTZEOM-UHFFFAOYSA-N
MW468.42 g/mol
LogP2.50
Rot. Bonds4

About 2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 177236307) has the molecular formula C18H15F3N6O4S and a molecular weight of 468.42 g/mol. Its IUPAC name is 2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID177236307
Molecular FormulaC18H15F3N6O4S
Molecular Weight468.42 g/mol
Exact Mass468.08
IUPAC Name2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCCS(=O)(=O)c1nn2c(C)c(C(=O)O)cnc2c1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C18H15F3N6O4S/c1-4-32(30,31)16-12(14-23-7-10(17(28)29)8(2)27(14)25-16)15-24-11-5-9(18(19,20)21)6-22-13(11)26(15)3/h5-7H,4H2,1-3H3,(H,28,29)
InChIKeyDNTINAOGFTZEOM-UHFFFAOYSA-N
XLogP2.50
TPSA132.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-(azetidin-1-yl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine
CID 177235952
2-ethylsulfonyl-6-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 177236373
2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 177236196
2-ethylsulfonyl-N-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 177236099
N-cyclopropyl-2-ethylsulfonyl-6-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 177236449
(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
N-[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcyclopropanecarboxamide
CID 177235867
2-ethylsulfonyl-N-(2-methoxyethyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 177236391
2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 177235997
1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one
CID 177236224
2-methylpropyl N-[2-ethylsulfonyl-6-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-N-methoxycarbamate
CID 177236044
3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride
CID 90382210

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 177236307) is 2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is CCS(=O)(=O)c1nn2c(C)c(C(=O)O)cnc2c1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of 2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is DNTINAOGFTZEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O4S/c1-4-32(30,31)16-12(14-23-7-10(17(28)29)8(2)27(14)25-16)15-24-11-5-9(18(19,20)21)6-22-13(11)26(15)3/h5-7H,4H2,1-3H3,(H,28,29).
What are the key properties of 2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 468.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 177236307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).