4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide

C21H24N6O4S — CID 137169376

IUPAC4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nn([C@@]3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C21H24N6O4S/c1-26(2)32(29,30)16-6-4-15(5-7-16)24-19-18-17(8-12-23-20(18)28)27(25-19)21(10-11-22)9-3-13-31-14-21/h4-8,12H,3,9-10,13-14H2,1-2H3,(H,23,28)(H,24,25)/t21-/m1/s1
InChIKeyDFOIUBUTPNSVFY-OAQYLSRUSA-N
MW456.53 g/mol
LogP2.14
Rot. Bonds6

About 4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 137169376) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID137169376
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Name4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nn([C@@]3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C21H24N6O4S/c1-26(2)32(29,30)16-6-4-15(5-7-16)24-19-18-17(8-12-23-20(18)28)27(25-19)21(10-11-22)9-3-13-31-14-21/h4-8,12H,3,9-10,13-14H2,1-2H3,(H,23,28)(H,24,25)/t21-/m1/s1
InChIKeyDFOIUBUTPNSVFY-OAQYLSRUSA-N
XLogP2.14
TPSA133.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 137169376) is 4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2nn([C@@]3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of 4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is DFOIUBUTPNSVFY-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-26(2)32(29,30)16-6-4-15(5-7-16)24-19-18-17(8-12-23-20(18)28)27(25-19)21(10-11-22)9-3-13-31-14-21/h4-8,12H,3,9-10,13-14H2,1-2H3,(H,23,28)(H,24,25)/t21-/m1/s1.
What are the key properties of 4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 456.53 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 137169376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).