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

C21H22F2N4O4S — CID 66697788

IUPAC2,2-dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(S(=O)(=O)c2ccc(F)cc2)n(-c2cccnc2F)n1)C(=O)O
InChIInChI=1S/C21H22F2N4O4S/c1-21(2,3)13-26(20(28)29)12-15-11-18(27(25-15)17-5-4-10-24-19(17)23)32(30,31)16-8-6-14(22)7-9-16/h4-11H,12-13H2,1-3H3,(H,28,29)
InChIKeyFZNPAWJFDAKDEK-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.90
Rot. Bonds6

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

2,2-dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid (PubChem CID 66697788) has the molecular formula C21H22F2N4O4S and a molecular weight of 464.49 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid
PubChem CID66697788
Molecular FormulaC21H22F2N4O4S
Molecular Weight464.49 g/mol
Exact Mass464.13
IUPAC Name2,2-dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(S(=O)(=O)c2ccc(F)cc2)n(-c2cccnc2F)n1)C(=O)O
InChIInChI=1S/C21H22F2N4O4S/c1-21(2,3)13-26(20(28)29)12-15-11-18(27(25-15)17-5-4-10-24-19(17)23)32(30,31)16-8-6-14(22)7-9-16/h4-11H,12-13H2,1-3H3,(H,28,29)
InChIKeyFZNPAWJFDAKDEK-UHFFFAOYSA-N
XLogP3.90
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
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 2,2-dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid (CID 66697788) is 2,2-dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid is CC(C)(C)CN(Cc1cc(S(=O)(=O)c2ccc(F)cc2)n(-c2cccnc2F)n1)C(=O)O.
What is the InChIKey of 2,2-dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid?
The InChIKey is FZNPAWJFDAKDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4S/c1-21(2,3)13-26(20(28)29)12-15-11-18(27(25-15)17-5-4-10-24-19(17)23)32(30,31)16-8-6-14(22)7-9-16/h4-11H,12-13H2,1-3H3,(H,28,29).
What are the key properties of 2,2-dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid?
2,2-dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid has a molecular weight of 464.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 66697788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).