3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C21H21FN6O3S — CID 136639317

IUPAC3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESN#CCC(C1CC1)n1nc(Nc2ccc(S(=O)(=O)N3CC(F)C3)cc2)c2c(=O)[nH]ccc21
InChIInChI=1S/C21H21FN6O3S/c22-14-11-27(12-14)32(30,31)16-5-3-15(4-6-16)25-20-19-18(8-10-24-21(19)29)28(26-20)17(7-9-23)13-1-2-13/h3-6,8,10,13-14,17H,1-2,7,11-12H2,(H,24,29)(H,25,26)
InChIKeyMRZKCTDEVYZKDR-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.68
Rot. Bonds7

About 3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 136639317) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
PubChem CID136639317
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC Name3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESN#CCC(C1CC1)n1nc(Nc2ccc(S(=O)(=O)N3CC(F)C3)cc2)c2c(=O)[nH]ccc21
InChIInChI=1S/C21H21FN6O3S/c22-14-11-27(12-14)32(30,31)16-5-3-15(4-6-16)25-20-19-18(8-10-24-21(19)29)28(26-20)17(7-9-23)13-1-2-13/h3-6,8,10,13-14,17H,1-2,7,11-12H2,(H,24,29)(H,25,26)
InChIKeyMRZKCTDEVYZKDR-UHFFFAOYSA-N
XLogP2.68
TPSA123.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 137305851
(3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 136929945
(3S)-3-cyclopropyl-3-[3-[4-[(1S)-1-(ethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281777
(3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 136929874
(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281711
3-cyclopropyl-3-[4-oxo-3-[4-[(2S)-2-(trifluoromethyl)oxolan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281771
(3S)-3-cyclopropyl-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 136929986
(3S)-3-cyclopropyl-3-[3-[[(2R)-2-hydroxy-2-methyl-1,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281798
3-[3-[4-(azetidin-1-ylsulfonyl)anilino]-7-(hydroxymethyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
CID 136639155
(3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281786
3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281843
(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281721

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The IUPAC name of 3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 136639317) is 3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.
What is the SMILES notation for 3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The canonical SMILES for 3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is N#CCC(C1CC1)n1nc(Nc2ccc(S(=O)(=O)N3CC(F)C3)cc2)c2c(=O)[nH]ccc21.
What is the InChIKey of 3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The InChIKey is MRZKCTDEVYZKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c22-14-11-27(12-14)32(30,31)16-5-3-15(4-6-16)25-20-19-18(8-10-24-21(19)29)28(26-20)17(7-9-23)13-1-2-13/h3-6,8,10,13-14,17H,1-2,7,11-12H2,(H,24,29)(H,25,26).
What are the key properties of 3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 456.50 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 136639317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).