6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C17H12ClF3N4O3S — CID 169208947

IUPAC6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCS(=O)(=O)c1c(N2Cc3ncc(C(F)(F)F)cc3C2=O)nn2ccc(Cl)cc12
InChIInChI=1S/C17H12ClF3N4O3S/c1-2-29(27,28)14-13-6-10(18)3-4-25(13)23-15(14)24-8-12-11(16(24)26)5-9(7-22-12)17(19,20)21/h3-7H,2,8H2,1H3
InChIKeySCKGJIZOQCPCIW-UHFFFAOYSA-N
MW444.82 g/mol
LogP3.36
Rot. Bonds3

About 6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 169208947) has the molecular formula C17H12ClF3N4O3S and a molecular weight of 444.82 g/mol. Its IUPAC name is 6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID169208947
Molecular FormulaC17H12ClF3N4O3S
Molecular Weight444.82 g/mol
Exact Mass444.03
IUPAC Name6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCS(=O)(=O)c1c(N2Cc3ncc(C(F)(F)F)cc3C2=O)nn2ccc(Cl)cc12
InChIInChI=1S/C17H12ClF3N4O3S/c1-2-29(27,28)14-13-6-10(18)3-4-25(13)23-15(14)24-8-12-11(16(24)26)5-9(7-22-12)17(19,20)21/h3-7H,2,8H2,1H3
InChIKeySCKGJIZOQCPCIW-UHFFFAOYSA-N
XLogP3.36
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
CID 167460547
2-(6-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 169208935
6-(7-cyclopropyl-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 165147724
6-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 167424686
1-[3-ethylsulfonyl-2-[5-oxo-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-6-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile
CID 165147730
6-[3-ethylsulfonyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
CID 167460567
2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one
CID 154691455
ethyl 2-[[[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 162746212
2-[5-(3-chlorophenyl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine
CID 129040689
3-chloro-2-(3-chloropyrrol-1-yl)-5-(trifluoromethyl)pyridine
CID 54246481
2-(benzenesulfonylmethyl)-3-chloro-5-(trifluoromethyl)pyridine
CID 1475890
3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 121485081

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 169208947) is 6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is CCS(=O)(=O)c1c(N2Cc3ncc(C(F)(F)F)cc3C2=O)nn2ccc(Cl)cc12.
What is the InChIKey of 6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SCKGJIZOQCPCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O3S/c1-2-29(27,28)14-13-6-10(18)3-4-25(13)23-15(14)24-8-12-11(16(24)26)5-9(7-22-12)17(19,20)21/h3-7H,2,8H2,1H3.
What are the key properties of 6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 444.82 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 169208947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).