2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid

C23H26FN3O4S — CID 66924680

IUPAC2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
SMILESCc1cc(F)ccc1-c1cc(CN(CC(C)(C)C)C(=O)O)cn1S(=O)(=O)c1cccnc1
InChIInChI=1S/C23H26FN3O4S/c1-16-10-18(24)7-8-20(16)21-11-17(13-26(22(28)29)15-23(2,3)4)14-27(21)32(30,31)19-6-5-9-25-12-19/h5-12,14H,13,15H2,1-4H3,(H,28,29)
InChIKeyNCUSNKVJUFGYJF-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.76
Rot. Bonds6

About 2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid

2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid (PubChem CID 66924680) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
PubChem CID66924680
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
SMILESCc1cc(F)ccc1-c1cc(CN(CC(C)(C)C)C(=O)O)cn1S(=O)(=O)c1cccnc1
InChIInChI=1S/C23H26FN3O4S/c1-16-10-18(24)7-8-20(16)21-11-17(13-26(22(28)29)15-23(2,3)4)14-27(21)32(30,31)19-6-5-9-25-12-19/h5-12,14H,13,15H2,1-4H3,(H,28,29)
InChIKeyNCUSNKVJUFGYJF-UHFFFAOYSA-N
XLogP4.76
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid (CID 66924680) is 2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid is Cc1cc(F)ccc1-c1cc(CN(CC(C)(C)C)C(=O)O)cn1S(=O)(=O)c1cccnc1.
What is the InChIKey of 2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid?
The InChIKey is NCUSNKVJUFGYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-16-10-18(24)7-8-20(16)21-11-17(13-26(22(28)29)15-23(2,3)4)14-27(21)32(30,31)19-6-5-9-25-12-19/h5-12,14H,13,15H2,1-4H3,(H,28,29).
What are the key properties of 2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid?
2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid has a molecular weight of 459.54 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 66924680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).