N-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide

C17H11F6N3OS — CID 88576594

IUPACN-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide
SMILESCCn1nc(C(F)(F)F)cc1-c1sc(C(=O)Nc2c(F)cccc2F)cc1F
InChIInChI=1S/C17H11F6N3OS/c1-2-26-11(7-13(25-26)17(21,22)23)15-10(20)6-12(28-15)16(27)24-14-8(18)4-3-5-9(14)19/h3-7H,2H2,1H3,(H,24,27)
InChIKeyFZAKEPRTXSZCNS-UHFFFAOYSA-N
MW419.35 g/mol
LogP5.32
Rot. Bonds4

About N-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide

N-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide (PubChem CID 88576594) has the molecular formula C17H11F6N3OS and a molecular weight of 419.35 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide
PubChem CID88576594
Molecular FormulaC17H11F6N3OS
Molecular Weight419.35 g/mol
Exact Mass419.05
IUPAC NameN-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide
SMILESCCn1nc(C(F)(F)F)cc1-c1sc(C(=O)Nc2c(F)cccc2F)cc1F
InChIInChI=1S/C17H11F6N3OS/c1-2-26-11(7-13(25-26)17(21,22)23)15-10(20)6-12(28-15)16(27)24-14-8(18)4-3-5-9(14)19/h3-7H,2H2,1H3,(H,24,27)
InChIKeyFZAKEPRTXSZCNS-UHFFFAOYSA-N
XLogP5.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide (CID 88576594) is N-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide is CCn1nc(C(F)(F)F)cc1-c1sc(C(=O)Nc2c(F)cccc2F)cc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide?
The InChIKey is FZAKEPRTXSZCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N3OS/c1-2-26-11(7-13(25-26)17(21,22)23)15-10(20)6-12(28-15)16(27)24-14-8(18)4-3-5-9(14)19/h3-7H,2H2,1H3,(H,24,27).
What are the key properties of N-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide?
N-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide has a molecular weight of 419.35 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-fluorothiophene-2-carboxamide is sourced from PubChem (CID 88576594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).