N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide

C21H14F3N3O2S — CID 167584774

IUPACN-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc2cc(-c3ccncc3)ccc2s1
InChIInChI=1S/C21H14F3N3O2S/c22-16-9-15(10-27(21(16)29)11-19(23)24)26-20(28)18-8-14-7-13(1-2-17(14)30-18)12-3-5-25-6-4-12/h1-10,19H,11H2,(H,26,28)
InChIKeyHQNWTYUPAMPMTC-UHFFFAOYSA-N
MW429.42 g/mol
LogP4.78
Rot. Bonds5

About N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide

N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide (PubChem CID 167584774) has the molecular formula C21H14F3N3O2S and a molecular weight of 429.42 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide
PubChem CID167584774
Molecular FormulaC21H14F3N3O2S
Molecular Weight429.42 g/mol
Exact Mass429.08
IUPAC NameN-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc2cc(-c3ccncc3)ccc2s1
InChIInChI=1S/C21H14F3N3O2S/c22-16-9-15(10-27(21(16)29)11-19(23)24)26-20(28)18-8-14-7-13(1-2-17(14)30-18)12-3-5-25-6-4-12/h1-10,19H,11H2,(H,26,28)
InChIKeyHQNWTYUPAMPMTC-UHFFFAOYSA-N
XLogP4.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide (CID 167584774) is N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide is O=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc2cc(-c3ccncc3)ccc2s1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide?
The InChIKey is HQNWTYUPAMPMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2S/c22-16-9-15(10-27(21(16)29)11-19(23)24)26-20(28)18-8-14-7-13(1-2-17(14)30-18)12-3-5-25-6-4-12/h1-10,19H,11H2,(H,26,28).
What are the key properties of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide?
N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide has a molecular weight of 429.42 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-pyridin-4-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 167584774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).