5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide

C20H13ClF3N3O3S — CID 146323293

IUPAC5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide
SMILESCn1ccc(C#Cc2cc(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)cc1=O
InChIInChI=1S/C20H13ClF3N3O3S/c1-26-5-4-11(6-17(26)28)2-3-12-7-15(31-18(12)21)19(29)25-13-8-14(22)20(30)27(9-13)10-16(23)24/h4-9,16H,10H2,1H3,(H,25,29)
InChIKeyLJUQTUNZEJOWAO-UHFFFAOYSA-N
MW467.86 g/mol
LogP3.32
Rot. Bonds4

About 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide

5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide (PubChem CID 146323293) has the molecular formula C20H13ClF3N3O3S and a molecular weight of 467.86 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide
PubChem CID146323293
Molecular FormulaC20H13ClF3N3O3S
Molecular Weight467.86 g/mol
Exact Mass467.03
IUPAC Name5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide
SMILESCn1ccc(C#Cc2cc(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)cc1=O
InChIInChI=1S/C20H13ClF3N3O3S/c1-26-5-4-11(6-17(26)28)2-3-12-7-15(31-18(12)21)19(29)25-13-8-14(22)20(30)27(9-13)10-16(23)24/h4-9,16H,10H2,1H3,(H,25,29)
InChIKeyLJUQTUNZEJOWAO-UHFFFAOYSA-N
XLogP3.32
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.86
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methylthiophene-3-carboxamide
CID 117916796
4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146309466
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide
CID 146323122
4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
CID 146323141
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide
CID 146323149
3-chloro-N-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146323152
4-chloro-N-[5-cyano-1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146323161
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide
CID 146323163
4,5-dichloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
CID 146323174
3-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146323175
4-chloro-N-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146323177
N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methyl-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146323179

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide (CID 146323293) is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide is Cn1ccc(C#Cc2cc(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)cc1=O.
What is the InChIKey of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide?
The InChIKey is LJUQTUNZEJOWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O3S/c1-26-5-4-11(6-17(26)28)2-3-12-7-15(31-18(12)21)19(29)25-13-8-14(22)20(30)27(9-13)10-16(23)24/h4-9,16H,10H2,1H3,(H,25,29).
What are the key properties of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide?
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide has a molecular weight of 467.86 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxo-4-pyridinyl)ethynyl]thiophene-2-carboxamide is sourced from PubChem (CID 146323293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).