[3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate

C21H21FN6O3 — CID 136639318

IUPAC[3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate
SMILESN#CC1CCCCC1n1nc(Nc2cc(F)cc(COC(N)=O)c2)c2c(=O)[nH]ccc21
InChIInChI=1S/C21H21FN6O3/c22-14-7-12(11-31-21(24)30)8-15(9-14)26-19-18-17(5-6-25-20(18)29)28(27-19)16-4-2-1-3-13(16)10-23/h5-9,13,16H,1-4,11H2,(H2,24,30)(H,25,29)(H,26,27)
InChIKeyUZWJNJFIIJKQGT-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.46
Rot. Bonds5

About [3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate

[3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate (PubChem CID 136639318) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is [3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate.

Molecular Properties

Compound Name[3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate
PubChem CID136639318
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name[3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate
SMILESN#CC1CCCCC1n1nc(Nc2cc(F)cc(COC(N)=O)c2)c2c(=O)[nH]ccc21
InChIInChI=1S/C21H21FN6O3/c22-14-7-12(11-31-21(24)30)8-15(9-14)26-19-18-17(5-6-25-20(18)29)28(27-19)16-4-2-1-3-13(16)10-23/h5-9,13,16H,1-4,11H2,(H2,24,30)(H,25,29)(H,26,27)
InChIKeyUZWJNJFIIJKQGT-UHFFFAOYSA-N
XLogP3.46
TPSA138.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136950868
[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid
CID 137089642
N-[[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methyl]pyrimidine-2-carboxamide
CID 136950883
5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 136950728
2-[3-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137060932
cis-(1S,2S)-2-[3-[4-(methylsulfonimidoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137026594
2-[3-[4-(methylsulfonimidoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136639283
(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217541
ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
CID 136950756
(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
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
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

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate?
The IUPAC name of [3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate (CID 136639318) is [3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate.
What is the SMILES notation for [3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate?
The canonical SMILES for [3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate is N#CC1CCCCC1n1nc(Nc2cc(F)cc(COC(N)=O)c2)c2c(=O)[nH]ccc21.
What is the InChIKey of [3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate?
The InChIKey is UZWJNJFIIJKQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c22-14-7-12(11-31-21(24)30)8-15(9-14)26-19-18-17(5-6-25-20(18)29)28(27-19)16-4-2-1-3-13(16)10-23/h5-9,13,16H,1-4,11H2,(H2,24,30)(H,25,29)(H,26,27).
What are the key properties of [3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate?
[3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate has a molecular weight of 424.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate is sourced from PubChem (CID 136639318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).