(6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile

C22H23N5O3S — CID 136950730

IUPAC(6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile
SMILESCS(=O)(=O)c1ccc(Nc2nn([C@@H]3CCC4(CC4)C[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C22H23N5O3S/c1-31(29,30)16-4-2-15(3-5-16)25-20-19-18(7-11-24-21(19)28)27(26-20)17-6-8-22(9-10-22)12-14(17)13-23/h2-5,7,11,14,17H,6,8-10,12H2,1H3,(H,24,28)(H,25,26)/t14-,17-/m1/s1
InChIKeyVTJWCDXVXRPCAT-RHSMWYFYSA-N
MW437.53 g/mol
LogP3.52
Rot. Bonds4

About (6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile

(6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile (PubChem CID 136950730) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is (6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile.

Molecular Properties

Compound Name(6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile
PubChem CID136950730
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name(6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile
SMILESCS(=O)(=O)c1ccc(Nc2nn([C@@H]3CCC4(CC4)C[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C22H23N5O3S/c1-31(29,30)16-4-2-15(3-5-16)25-20-19-18(7-11-24-21(19)28)27(26-20)17-6-8-22(9-10-22)12-14(17)13-23/h2-5,7,11,14,17H,6,8-10,12H2,1H3,(H,24,28)(H,25,26)/t14-,17-/m1/s1
InChIKeyVTJWCDXVXRPCAT-RHSMWYFYSA-N
XLogP3.52
TPSA120.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile
CID 140742513
(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217541
3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281944
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
N-tert-butyl-4-[[1-(2-cyanocyclopentyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
CID 136639246
N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
CID 137029617
2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 136950607
1-methyl-3-(4-methylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 136950392
(3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 136950511
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-[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

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile?
The IUPAC name of (6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile (CID 136950730) is (6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile.
What is the SMILES notation for (6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile?
The canonical SMILES for (6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile is CS(=O)(=O)c1ccc(Nc2nn([C@@H]3CCC4(CC4)C[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of (6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile?
The InChIKey is VTJWCDXVXRPCAT-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-31(29,30)16-4-2-15(3-5-16)25-20-19-18(7-11-24-21(19)28)27(26-20)17-6-8-22(9-10-22)12-14(17)13-23/h2-5,7,11,14,17H,6,8-10,12H2,1H3,(H,24,28)(H,25,26)/t14-,17-/m1/s1.
What are the key properties of (6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile?
(6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile has a molecular weight of 437.53 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile is sourced from PubChem (CID 136950730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).