3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide

C17H14F2N6O2S — CID 129148020

IUPAC3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide
SMILESN#Cc1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cc(S(N)(=O)=O)c3)nc12
InChIInChI=1S/C17H14F2N6O2S/c18-12-3-10(4-14(5-12)28(21,26)27)15-6-13(19)9-24(15)16-1-2-25-17(23-16)11(7-20)8-22-25/h1-5,8,13,15H,6,9H2,(H2,21,26,27)/t13-,15+/m0/s1
InChIKeyINLXWJAQBOCGMR-DZGCQCFKSA-N
MW404.40 g/mol
LogP1.68
Rot. Bonds3

About 3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide

3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide (PubChem CID 129148020) has the molecular formula C17H14F2N6O2S and a molecular weight of 404.40 g/mol. Its IUPAC name is 3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide
PubChem CID129148020
Molecular FormulaC17H14F2N6O2S
Molecular Weight404.40 g/mol
Exact Mass404.09
IUPAC Name3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide
SMILESN#Cc1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cc(S(N)(=O)=O)c3)nc12
InChIInChI=1S/C17H14F2N6O2S/c18-12-3-10(4-14(5-12)28(21,26)27)15-6-13(19)9-24(15)16-1-2-25-17(23-16)11(7-20)8-22-25/h1-5,8,13,15H,6,9H2,(H2,21,26,27)/t13-,15+/m0/s1
InChIKeyINLXWJAQBOCGMR-DZGCQCFKSA-N
XLogP1.68
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-cyano-N,2-dimethylbenzenesulfonamide
CID 122188281
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-(1-methylsulfonylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 168285534
3-cyano-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide
CID 9508066
N-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide
CID 122179525
5-((2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 129137802
5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 129148013
US10829492, Example 41
CID 134480505
US10829492, Example 31
CID 134480514
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide
CID 122188256
US9884868, Example 254''
CID 122510508
(R)-5-(4,4-difluoro-2-(5-fluoropyridin-3-yl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 129137813
5-((2R,4S)-4-fluoro-2-(5-fluoropyridin-3-yl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 129137816

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide?
The IUPAC name of 3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide (CID 129148020) is 3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for 3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide?
The canonical SMILES for 3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide is N#Cc1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cc(S(N)(=O)=O)c3)nc12.
What is the InChIKey of 3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide?
The InChIKey is INLXWJAQBOCGMR-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H14F2N6O2S/c18-12-3-10(4-14(5-12)28(21,26)27)15-6-13(19)9-24(15)16-1-2-25-17(23-16)11(7-20)8-22-25/h1-5,8,13,15H,6,9H2,(H2,21,26,27)/t13-,15+/m0/s1.
What are the key properties of 3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide?
3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide has a molecular weight of 404.40 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 129148020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).