[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C21H22N4O5S — CID 67397243

IUPAC[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccoc2)c1)C(=O)O
InChIInChI=1S/C21H22N4O5S/c1-21(2,3)14-24(20(26)27)11-15-9-19(17-5-4-7-23-18(17)10-22)25(12-15)31(28,29)16-6-8-30-13-16/h4-9,12-13H,11,14H2,1-3H3,(H,26,27)
InChIKeyVSYDSQFIEWXNKR-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.78
Rot. Bonds6

About [5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 67397243) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is [5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID67397243
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccoc2)c1)C(=O)O
InChIInChI=1S/C21H22N4O5S/c1-21(2,3)14-24(20(26)27)11-15-9-19(17-5-4-7-23-18(17)10-22)25(12-15)31(28,29)16-6-8-30-13-16/h4-9,12-13H,11,14H2,1-3H3,(H,26,27)
InChIKeyVSYDSQFIEWXNKR-UHFFFAOYSA-N
XLogP3.78
TPSA129.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 67395223
2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid
CID 69274420
[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-methylcarbamic acid
CID 67395907
[1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 67398057
2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67395876
2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67398446
but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile
CID 67400271
(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid
CID 66924992
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67399476
3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile
CID 67084318
[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 66924811
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid
CID 67177941

Frequently Asked Questions

What is the IUPAC name of [5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 67397243) is [5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(Cc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccoc2)c1)C(=O)O.
What is the InChIKey of [5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is VSYDSQFIEWXNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-21(2,3)14-24(20(26)27)11-15-9-19(17-5-4-7-23-18(17)10-22)25(12-15)31(28,29)16-6-8-30-13-16/h4-9,12-13H,11,14H2,1-3H3,(H,26,27).
What are the key properties of [5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 442.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 67397243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).