(2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile

C20H19F3N6O — CID 137217654

IUPAC(2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile
SMILESN#CC1CCC[C@@H]1n1nc(Nc2ccc(C(N)C(F)(F)F)cc2)c2c(=O)[nH]ccc21
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)17(25)11-4-6-13(7-5-11)27-18-16-15(8-9-26-19(16)30)29(28-18)14-3-1-2-12(14)10-24/h4-9,12,14,17H,1-3,25H2,(H,26,30)(H,27,28)/t12?,14-,17?/m0/s1
InChIKeyPJGQQHWVCVIHBU-TVIZTDCDSA-N
MW416.41 g/mol
LogP3.90
Rot. Bonds4

About (2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile

(2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile (PubChem CID 137217654) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is (2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile
PubChem CID137217654
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name(2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile
SMILESN#CC1CCC[C@@H]1n1nc(Nc2ccc(C(N)C(F)(F)F)cc2)c2c(=O)[nH]ccc21
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)17(25)11-4-6-13(7-5-11)27-18-16-15(8-9-26-19(16)30)29(28-18)14-3-1-2-12(14)10-24/h4-9,12,14,17H,1-3,25H2,(H,26,30)(H,27,28)/t12?,14-,17?/m0/s1
InChIKeyPJGQQHWVCVIHBU-TVIZTDCDSA-N
XLogP3.90
TPSA112.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-[2-methyl-1-(triazol-1-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136639259
2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136639229
(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217541
N-tert-butyl-4-[[1-(2-cyanocyclopentyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
CID 136639246
(3R)-3-[3-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298377
(3R,4S)-3-[3-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 136950512
2-[3-[4-(methylsulfonimidoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136639283
cis-(1S,2S)-2-[3-[4-(methylsulfonimidoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137026594
2-[4-oxo-3-[4-[2-(triazol-2-yl)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136644385
N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
CID 137029617
(2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217750
cis-(1S,2S)-2-[3-[4-(3-hydroxyoxetan-3-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137089723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile?
The IUPAC name of (2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile (CID 137217654) is (2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile.
What is the SMILES notation for (2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile?
The canonical SMILES for (2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile is N#CC1CCC[C@@H]1n1nc(Nc2ccc(C(N)C(F)(F)F)cc2)c2c(=O)[nH]ccc21.
What is the InChIKey of (2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile?
The InChIKey is PJGQQHWVCVIHBU-TVIZTDCDSA-N. The full InChI is InChI=1S/C20H19F3N6O/c21-20(22,23)17(25)11-4-6-13(7-5-11)27-18-16-15(8-9-26-19(16)30)29(28-18)14-3-1-2-12(14)10-24/h4-9,12,14,17H,1-3,25H2,(H,26,30)(H,27,28)/t12?,14-,17?/m0/s1.
What are the key properties of (2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile?
(2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile has a molecular weight of 416.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 137217654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).