[1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C23H24FN3O5S — CID 87222241

IUPAC[1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(-c2cccc(C=O)c2F)n(S(=O)(=O)c2cccnc2)c1)NC(=O)O
InChIInChI=1S/C23H24FN3O5S/c1-23(2,3)20(26-22(29)30)11-15-10-19(18-8-4-6-16(14-28)21(18)24)27(13-15)33(31,32)17-7-5-9-25-12-17/h4-10,12-14,20,26H,11H2,1-3H3,(H,29,30)
InChIKeyFLXSCARZFVXSJC-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.96
Rot. Bonds7

About [1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 87222241) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is [1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID87222241
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name[1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(-c2cccc(C=O)c2F)n(S(=O)(=O)c2cccnc2)c1)NC(=O)O
InChIInChI=1S/C23H24FN3O5S/c1-23(2,3)20(26-22(29)30)11-15-10-19(18-8-4-6-16(14-28)21(18)24)27(13-15)33(31,32)17-7-5-9-25-12-17/h4-10,12-14,20,26H,11H2,1-3H3,(H,29,30)
InChIKeyFLXSCARZFVXSJC-UHFFFAOYSA-N
XLogP3.96
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 86631005
[1-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66924961
[1-[1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-5-phenylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66925009
[1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66924809
tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66974416
(E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine
CID 163322704
tert-butyl N-methyl-N-[[5-(2-methyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamate
CID 66974621
[1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68750195
but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66974660
[1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 67396708
1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N,N-dimethylmethanamine;hydrochloride
CID 175666290
1-[5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66925096

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 87222241) is [1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(-c2cccc(C=O)c2F)n(S(=O)(=O)c2cccnc2)c1)NC(=O)O.
What is the InChIKey of [1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is FLXSCARZFVXSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-23(2,3)20(26-22(29)30)11-15-10-19(18-8-4-6-16(14-28)21(18)24)27(13-15)33(31,32)17-7-5-9-25-12-17/h4-10,12-14,20,26H,11H2,1-3H3,(H,29,30).
What are the key properties of [1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 473.53 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87222241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).