2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide

C19H18F2N4OS — CID 86266219

IUPAC2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide
SMILESCc1cc(-c2ccncc2)nn1CCNC(=O)c1ccccc1SC(F)F
InChIInChI=1S/C19H18F2N4OS/c1-13-12-16(14-6-8-22-9-7-14)24-25(13)11-10-23-18(26)15-4-2-3-5-17(15)27-19(20)21/h2-9,12,19H,10-11H2,1H3,(H,23,26)
InChIKeyLBXHAQGWRJFKCF-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.00
Rot. Bonds7

About 2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide

2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide (PubChem CID 86266219) has the molecular formula C19H18F2N4OS and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide
PubChem CID86266219
Molecular FormulaC19H18F2N4OS
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC Name2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide
SMILESCc1cc(-c2ccncc2)nn1CCNC(=O)c1ccccc1SC(F)F
InChIInChI=1S/C19H18F2N4OS/c1-13-12-16(14-6-8-22-9-7-14)24-25(13)11-10-23-18(26)15-4-2-3-5-17(15)27-19(20)21/h2-9,12,19H,10-11H2,1H3,(H,23,26)
InChIKeyLBXHAQGWRJFKCF-UHFFFAOYSA-N
XLogP4.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide (CID 86266219) is 2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide is Cc1cc(-c2ccncc2)nn1CCNC(=O)c1ccccc1SC(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide?
The InChIKey is LBXHAQGWRJFKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4OS/c1-13-12-16(14-6-8-22-9-7-14)24-25(13)11-10-23-18(26)15-4-2-3-5-17(15)27-19(20)21/h2-9,12,19H,10-11H2,1H3,(H,23,26).
What are the key properties of 2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide?
2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide has a molecular weight of 388.44 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[2-(5-methyl-3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 86266219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).