N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide

C21H16F2N4OS — CID 27371812

IUPACN-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1F
InChIInChI=1S/C21H16F2N4OS/c1-13-2-7-16(10-17(13)23)25-20(28)12-29-21-19-11-18(26-27(19)9-8-24-21)14-3-5-15(22)6-4-14/h2-11H,12H2,1H3,(H,25,28)
InChIKeyKCSBGTVSERBNGR-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.71
Rot. Bonds5

About N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide

N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (PubChem CID 27371812) has the molecular formula C21H16F2N4OS and a molecular weight of 410.45 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
PubChem CID27371812
Molecular FormulaC21H16F2N4OS
Molecular Weight410.45 g/mol
Exact Mass410.10
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1F
InChIInChI=1S/C21H16F2N4OS/c1-13-2-7-16(10-17(13)23)25-20(28)12-29-21-19-11-18(26-27(19)9-8-24-21)14-3-5-15(22)6-4-14/h2-11H,12H2,1H3,(H,25,28)
InChIKeyKCSBGTVSERBNGR-UHFFFAOYSA-N
XLogP4.71
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (CID 27371812) is N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The InChIKey is KCSBGTVSERBNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4OS/c1-13-2-7-16(10-17(13)23)25-20(28)12-29-21-19-11-18(26-27(19)9-8-24-21)14-3-5-15(22)6-4-14/h2-11H,12H2,1H3,(H,25,28).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide has a molecular weight of 410.45 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is sourced from PubChem (CID 27371812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).