(3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

C22H24N6O4S — CID 136950511

IUPAC(3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
SMILESCC1CCN1S(=O)(=O)c1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C22H24N6O4S/c1-14-7-10-27(14)33(30,31)17-4-2-16(3-5-17)25-21-20-18(6-9-24-22(20)29)28(26-21)19-13-32-11-8-15(19)12-23/h2-6,9,14-15,19H,7-8,10-11,13H2,1H3,(H,24,29)(H,25,26)/t14?,15-,19+/m1/s1
InChIKeyYWIXRQRPWHUIDZ-ZDAZJVQBSA-N
MW468.54 g/mol
LogP2.35
Rot. Bonds5

About (3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

(3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (PubChem CID 136950511) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is (3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
PubChem CID136950511
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name(3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
SMILESCC1CCN1S(=O)(=O)c1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C22H24N6O4S/c1-14-7-10-27(14)33(30,31)17-4-2-16(3-5-17)25-21-20-18(6-9-24-22(20)29)28(26-21)19-13-32-11-8-15(19)12-23/h2-6,9,14-15,19H,7-8,10-11,13H2,1H3,(H,24,29)(H,25,26)/t14?,15-,19+/m1/s1
InChIKeyYWIXRQRPWHUIDZ-ZDAZJVQBSA-N
XLogP2.35
TPSA133.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(C,N-dimethylcarbonimidoyl)oxan-3-yl]-3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137089575
(3R)-3-(3-anilino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)oxane-4-carbonitrile
CID 137298327
(3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298354
3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 136639280
(3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137091259
(3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137169235
(3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298380
(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217541
(3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298368
(3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298323
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
The IUPAC name of (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) is (3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.
What is the SMILES notation for (3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
The canonical SMILES for (3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is CC1CCN1S(=O)(=O)c1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of (3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
The InChIKey is YWIXRQRPWHUIDZ-ZDAZJVQBSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-14-7-10-27(14)33(30,31)17-4-2-16(3-5-17)25-21-20-18(6-9-24-22(20)29)28(26-21)19-13-32-11-8-15(19)12-23/h2-6,9,14-15,19H,7-8,10-11,13H2,1H3,(H,24,29)(H,25,26)/t14?,15-,19+/m1/s1.
What are the key properties of (3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
(3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile has a molecular weight of 468.54 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 136950511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).