[5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C23H23FN4O4S — CID 67395223

IUPAC[5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2F)c1)C(=O)O
InChIInChI=1S/C23H23FN4O4S/c1-23(2,3)15-27(22(29)30)13-16-11-20(17-7-6-10-26-19(17)12-25)28(14-16)33(31,32)21-9-5-4-8-18(21)24/h4-11,14H,13,15H2,1-3H3,(H,29,30)
InChIKeyYOXGSGAXSJBTLR-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.32
Rot. Bonds6

About [5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 67395223) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is [5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID67395223
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name[5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2F)c1)C(=O)O
InChIInChI=1S/C23H23FN4O4S/c1-23(2,3)15-27(22(29)30)13-16-11-20(17-7-6-10-26-19(17)12-25)28(14-16)33(31,32)21-9-5-4-8-18(21)24/h4-11,14H,13,15H2,1-3H3,(H,29,30)
InChIKeyYOXGSGAXSJBTLR-UHFFFAOYSA-N
XLogP4.32
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 67395223) is [5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(Cc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2F)c1)C(=O)O.
What is the InChIKey of [5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is YOXGSGAXSJBTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-23(2,3)15-27(22(29)30)13-16-11-20(17-7-6-10-26-19(17)12-25)28(14-16)33(31,32)21-9-5-4-8-18(21)24/h4-11,14H,13,15H2,1-3H3,(H,29,30).
What are the key properties of [5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 470.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-cyano-3-pyridinyl)-1-(2-fluorophenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 67395223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).