(3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C24H25F3N6O — CID 136929874

IUPAC(3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESN#CC[C@@H](C1CC1)n1nc(Nc2ccc(C3(C(F)(F)F)CCCCN3)cc2)c2c(=O)[nH]ccc21
InChIInChI=1S/C24H25F3N6O/c25-24(26,27)23(11-1-2-13-30-23)16-5-7-17(8-6-16)31-21-20-19(10-14-29-22(20)34)33(32-21)18(9-12-28)15-3-4-15/h5-8,10,14-15,18,30H,1-4,9,11,13H2,(H,29,34)(H,31,32)/t18-,23?/m0/s1
InChIKeyKNFSOOAPARVGHH-XNUZUHMRSA-N
MW470.50 g/mol
LogP4.86
Rot. Bonds6

About (3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

(3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 136929874) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
PubChem CID136929874
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name(3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESN#CC[C@@H](C1CC1)n1nc(Nc2ccc(C3(C(F)(F)F)CCCCN3)cc2)c2c(=O)[nH]ccc21
InChIInChI=1S/C24H25F3N6O/c25-24(26,27)23(11-1-2-13-30-23)16-5-7-17(8-6-16)31-21-20-19(10-14-29-22(20)34)33(32-21)18(9-12-28)15-3-4-15/h5-8,10,14-15,18,30H,1-4,9,11,13H2,(H,29,34)(H,31,32)/t18-,23?/m0/s1
InChIKeyKNFSOOAPARVGHH-XNUZUHMRSA-N
XLogP4.86
TPSA98.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 137305859
methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 137281873
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-[4-[(1S)-1-(ethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281777
(3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298337
3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-2,2-dimethyl-1-(trifluoromethyl)-3H-inden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281793
3-cyclopropyl-3-[3-[3-methyl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281878
(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
(3S)-3-[3-[4-[(1R)-1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
CID 137281739
3-cyclopropyl-3-[3-[4-(3-fluoroazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 136639317
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The IUPAC name of (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) is (3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The canonical SMILES for (3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is N#CC[C@@H](C1CC1)n1nc(Nc2ccc(C3(C(F)(F)F)CCCCN3)cc2)c2c(=O)[nH]ccc21.
What is the InChIKey of (3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The InChIKey is KNFSOOAPARVGHH-XNUZUHMRSA-N. The full InChI is InChI=1S/C24H25F3N6O/c25-24(26,27)23(11-1-2-13-30-23)16-5-7-17(8-6-16)31-21-20-19(10-14-29-22(20)34)33(32-21)18(9-12-28)15-3-4-15/h5-8,10,14-15,18,30H,1-4,9,11,13H2,(H,29,34)(H,31,32)/t18-,23?/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
(3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 470.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 136929874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).