3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide

C22H21FN4O2S — CID 146663902

IUPAC3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide
SMILESCc1cc(NS(=O)c2ccc(OC(C)C)c(F)c2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C22H21FN4O2S/c1-14(2)29-21-10-9-16(13-18(21)23)30(28)26-22-12-15(3)25-27(22)20-8-4-7-19-17(20)6-5-11-24-19/h4-14,26H,1-3H3
InChIKeyWCFKIIRHUAXQHE-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.79
Rot. Bonds6

About 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide

3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide (PubChem CID 146663902) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide.

Molecular Properties

Compound Name3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide
PubChem CID146663902
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide
SMILESCc1cc(NS(=O)c2ccc(OC(C)C)c(F)c2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C22H21FN4O2S/c1-14(2)29-21-10-9-16(13-18(21)23)30(28)26-22-12-15(3)25-27(22)20-8-4-7-19-17(20)6-5-11-24-19/h4-14,26H,1-3H3
InChIKeyWCFKIIRHUAXQHE-UHFFFAOYSA-N
XLogP4.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide?
The IUPAC name of 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide (CID 146663902) is 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide.
What is the SMILES notation for 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide?
The canonical SMILES for 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide is Cc1cc(NS(=O)c2ccc(OC(C)C)c(F)c2)n(-c2cccc3ncccc23)n1.
What is the InChIKey of 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide?
The InChIKey is WCFKIIRHUAXQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-14(2)29-21-10-9-16(13-18(21)23)30(28)26-22-12-15(3)25-27(22)20-8-4-7-19-17(20)6-5-11-24-19/h4-14,26H,1-3H3.
What are the key properties of 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide?
3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide has a molecular weight of 424.50 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfinamide is sourced from PubChem (CID 146663902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).