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

C22H22FN5O4S — CID 66697816

IUPAC[1-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(S(=O)(=O)c2cccc(C#N)c2)n(-c2cccnc2F)n1)NC(=O)O
InChIInChI=1S/C22H22FN5O4S/c1-22(2,3)18(26-21(29)30)11-15-12-19(28(27-15)17-8-5-9-25-20(17)23)33(31,32)16-7-4-6-14(10-16)13-24/h4-10,12,18,26H,11H2,1-3H3,(H,29,30)
InChIKeyNHQXHKJEIYHKDF-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.34
Rot. Bonds6

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

[1-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 66697816) has the molecular formula C22H22FN5O4S and a molecular weight of 471.51 g/mol. Its IUPAC name is [1-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID66697816
Molecular FormulaC22H22FN5O4S
Molecular Weight471.51 g/mol
Exact Mass471.14
IUPAC Name[1-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(S(=O)(=O)c2cccc(C#N)c2)n(-c2cccnc2F)n1)NC(=O)O
InChIInChI=1S/C22H22FN5O4S/c1-22(2,3)18(26-21(29)30)11-15-12-19(28(27-15)17-8-5-9-25-20(17)23)33(31,32)16-7-4-6-14(10-16)13-24/h4-10,12,18,26H,11H2,1-3H3,(H,29,30)
InChIKeyNHQXHKJEIYHKDF-UHFFFAOYSA-N
XLogP3.34
TPSA137.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 66697816) is [1-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[5-(3-cyanophenyl)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)c2cccc(C#N)c2)n(-c2cccnc2F)n1)NC(=O)O.
What is the InChIKey of [1-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is NHQXHKJEIYHKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4S/c1-22(2,3)18(26-21(29)30)11-15-12-19(28(27-15)17-8-5-9-25-20(17)23)33(31,32)16-7-4-6-14(10-16)13-24/h4-10,12,18,26H,11H2,1-3H3,(H,29,30).
What are the key properties of [1-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 471.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66697816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).