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

C23H23N5O3 — CID 136950728

IUPAC5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESN#C[C@H]1CCCC[C@@H]1n1nc(Nc2ccc3c(c2)CC(C(=O)O)C3)c2c(=O)[nH]ccc21
InChIInChI=1S/C23H23N5O3/c24-12-14-3-1-2-4-18(14)28-19-7-8-25-22(29)20(19)21(27-28)26-17-6-5-13-9-16(23(30)31)10-15(13)11-17/h5-8,11,14,16,18H,1-4,9-10H2,(H,25,29)(H,26,27)(H,30,31)/t14-,16?,18+/m1/s1
InChIKeyPTPJMVHMKNLZSY-ZRFIFAGDSA-N
MW417.47 g/mol
LogP3.52
Rot. Bonds4

About 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

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 (PubChem CID 136950728) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID136950728
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESN#C[C@H]1CCCC[C@@H]1n1nc(Nc2ccc3c(c2)CC(C(=O)O)C3)c2c(=O)[nH]ccc21
InChIInChI=1S/C23H23N5O3/c24-12-14-3-1-2-4-18(14)28-19-7-8-25-22(29)20(19)21(27-28)26-17-6-5-13-9-16(23(30)31)10-15(13)11-17/h5-8,11,14,16,18H,1-4,9-10H2,(H,25,29)(H,26,27)(H,30,31)/t14-,16?,18+/m1/s1
InChIKeyPTPJMVHMKNLZSY-ZRFIFAGDSA-N
XLogP3.52
TPSA123.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
[3-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]methylcarbamic acid
CID 137089642
(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
(2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217771
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
propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate
CID 136638993
tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dihydroxy-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate
CID 137089696
[3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate
CID 136639318
2-[3-[(1,1-dihydroxy-2,3-dimethyl-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137089792
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#C[C@H]1CCCC[C@@H]1n1nc(Nc2ccc3c(c2)CC(C(=O)O)C3)c2c(=O)[nH]ccc21.
What is the InChIKey of 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?
The InChIKey is PTPJMVHMKNLZSY-ZRFIFAGDSA-N. The full InChI is InChI=1S/C23H23N5O3/c24-12-14-3-1-2-4-18(14)28-19-7-8-25-22(29)20(19)21(27-28)26-17-6-5-13-9-16(23(30)31)10-15(13)11-17/h5-8,11,14,16,18H,1-4,9-10H2,(H,25,29)(H,26,27)(H,30,31)/t14-,16?,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 417.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136950728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).