2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid

C23H25F2N3O5S — CID 67399476

IUPAC2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cn(S(=O)(=O)c2cccc(CO)c2)c(-c2cccnc2F)c1F)C(=O)O
InChIInChI=1S/C23H25F2N3O5S/c1-23(2,3)14-27(22(30)31)11-16-12-28(20(19(16)24)18-8-5-9-26-21(18)25)34(32,33)17-7-4-6-15(10-17)13-29/h4-10,12,29H,11,13-14H2,1-3H3,(H,30,31)
InChIKeyHVDPPGWCZCLJGQ-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.08
Rot. Bonds7

About 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid

2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid (PubChem CID 67399476) has the molecular formula C23H25F2N3O5S and a molecular weight of 493.53 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid
PubChem CID67399476
Molecular FormulaC23H25F2N3O5S
Molecular Weight493.53 g/mol
Exact Mass493.15
IUPAC Name2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cn(S(=O)(=O)c2cccc(CO)c2)c(-c2cccnc2F)c1F)C(=O)O
InChIInChI=1S/C23H25F2N3O5S/c1-23(2,3)14-27(22(30)31)11-16-12-28(20(19(16)24)18-8-5-9-26-21(18)25)34(32,33)17-7-4-6-15(10-17)13-29/h4-10,12,29H,11,13-14H2,1-3H3,(H,30,31)
InChIKeyHVDPPGWCZCLJGQ-UHFFFAOYSA-N
XLogP4.08
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-{4-[(methylamino)methyl]-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-2-yl}phenyl)methanol Fumarate
CID 57522597
[1-(Benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol
CID 19889906
tert-Butyl {[5-(4-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl]methyl}methylcarbamate
CID 57522483
[2-[4-(Methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methanol
CID 57522598
(1-((4-Fluorophenyl)sulfonyl)-5-phenyl-1H-pyrrol-3-yl)methanol
CID 66924550
2,2-Dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
CID 66924680
[5-(3-Fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 66924691
[5-(2,5-Difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 66924766
[4-Fluoro-5-phenyl-1-(phenylsulfonyl)-1H-pyrrol-3-yl]methanol
CID 66924773
[5-(2,4-Difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 66924834
[5-(4-Fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 66924899
tert-Butyl {[5-(2,4-difluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl]methyl}methylcarbamate
CID 66925125

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid (CID 67399476) is 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid is CC(C)(C)CN(Cc1cn(S(=O)(=O)c2cccc(CO)c2)c(-c2cccnc2F)c1F)C(=O)O.
What is the InChIKey of 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid?
The InChIKey is HVDPPGWCZCLJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O5S/c1-23(2,3)14-27(22(30)31)11-16-12-28(20(19(16)24)18-8-5-9-26-21(18)25)34(32,33)17-7-4-6-15(10-17)13-29/h4-10,12,29H,11,13-14H2,1-3H3,(H,30,31).
What are the key properties of 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid?
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid has a molecular weight of 493.53 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 67399476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).