[1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C21H22F2N4O4S — CID 66697786

IUPAC[1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(S(=O)(=O)c2ccc(F)cc2)n(-c2cccnc2F)n1)NC(=O)O
InChIInChI=1S/C21H22F2N4O4S/c1-21(2,3)17(25-20(28)29)11-14-12-18(27(26-14)16-5-4-10-24-19(16)23)32(30,31)15-8-6-13(22)7-9-15/h4-10,12,17,25H,11H2,1-3H3,(H,28,29)
InChIKeyZPONPIWDBBXPNC-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.60
Rot. Bonds6

About [1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 66697786) has the molecular formula C21H22F2N4O4S and a molecular weight of 464.49 g/mol. Its IUPAC name is [1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID66697786
Molecular FormulaC21H22F2N4O4S
Molecular Weight464.49 g/mol
Exact Mass464.13
IUPAC Name[1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(S(=O)(=O)c2ccc(F)cc2)n(-c2cccnc2F)n1)NC(=O)O
InChIInChI=1S/C21H22F2N4O4S/c1-21(2,3)17(25-20(28)29)11-14-12-18(27(26-14)16-5-4-10-24-19(16)23)32(30,31)15-8-6-13(22)7-9-15/h4-10,12,17,25H,11H2,1-3H3,(H,28,29)
InChIKeyZPONPIWDBBXPNC-UHFFFAOYSA-N
XLogP3.60
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of [1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 66697786) is [1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(S(=O)(=O)c2ccc(F)cc2)n(-c2cccnc2F)n1)NC(=O)O.
What is the InChIKey of [1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is ZPONPIWDBBXPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4S/c1-21(2,3)17(25-20(28)29)11-14-12-18(27(26-14)16-5-4-10-24-19(16)23)32(30,31)15-8-6-13(22)7-9-15/h4-10,12,17,25H,11H2,1-3H3,(H,28,29).
What are the key properties of [1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 464.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66697786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).