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

C23H26FN3O4S — CID 66924678

IUPAC[1-[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCc1cc(F)ccc1-c1cc(CC(NC(=O)O)C(C)(C)C)cn1S(=O)(=O)c1cccnc1
InChIInChI=1S/C23H26FN3O4S/c1-15-10-17(24)7-8-19(15)20-11-16(12-21(23(2,3)4)26-22(28)29)14-27(20)32(30,31)18-6-5-9-25-13-18/h5-11,13-14,21,26H,12H2,1-4H3,(H,28,29)
InChIKeyMSDXLUJNQJIERF-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.46
Rot. Bonds6

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

[1-[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 66924678) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is [1-[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID66924678
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name[1-[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCc1cc(F)ccc1-c1cc(CC(NC(=O)O)C(C)(C)C)cn1S(=O)(=O)c1cccnc1
InChIInChI=1S/C23H26FN3O4S/c1-15-10-17(24)7-8-19(15)20-11-16(12-21(23(2,3)4)26-22(28)29)14-27(20)32(30,31)18-6-5-9-25-13-18/h5-11,13-14,21,26H,12H2,1-4H3,(H,28,29)
InChIKeyMSDXLUJNQJIERF-UHFFFAOYSA-N
XLogP4.46
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 66924678) is [1-[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is Cc1cc(F)ccc1-c1cc(CC(NC(=O)O)C(C)(C)C)cn1S(=O)(=O)c1cccnc1.
What is the InChIKey of [1-[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is MSDXLUJNQJIERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-15-10-17(24)7-8-19(15)20-11-16(12-21(23(2,3)4)26-22(28)29)14-27(20)32(30,31)18-6-5-9-25-13-18/h5-11,13-14,21,26H,12H2,1-4H3,(H,28,29).
What are the key properties of [1-[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 459.54 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66924678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).