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

C21H13ClF3N3O3S — CID 146323141

IUPAC4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(C#Cc2cc(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)cc1
InChIInChI=1S/C21H13ClF3N3O3S/c22-18-13(6-3-11-1-4-12(5-2-11)19(26)29)7-16(32-18)20(30)27-14-8-15(23)21(31)28(9-14)10-17(24)25/h1-2,4-5,7-9,17H,10H2,(H2,26,29)(H,27,30)
InChIKeyVLQJOKOAQOXLLL-UHFFFAOYSA-N
MW479.87 g/mol
LogP3.72
Rot. Bonds5

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

4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide (PubChem CID 146323141) has the molecular formula C21H13ClF3N3O3S and a molecular weight of 479.87 g/mol. Its IUPAC name is 4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
PubChem CID146323141
Molecular FormulaC21H13ClF3N3O3S
Molecular Weight479.87 g/mol
Exact Mass479.03
IUPAC Name4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(C#Cc2cc(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)cc1
InChIInChI=1S/C21H13ClF3N3O3S/c22-18-13(6-3-11-1-4-12(5-2-11)19(26)29)7-16(32-18)20(30)27-14-8-15(23)21(31)28(9-14)10-17(24)25/h1-2,4-5,7-9,17H,10H2,(H2,26,29)(H,27,30)
InChIKeyVLQJOKOAQOXLLL-UHFFFAOYSA-N
XLogP3.72
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.87
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorobenzyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 16065840
4-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]methyl}-N-(2-thienylmethyl)benzenecarboxamide
CID 1486044
N-[(5-chlorothiophen-2-yl)methyl]-3,5-difluorobenzamide
CID 32826575
5-chloro-N-((1-(2-fluorobenzoyl)piperidin-4-yl)methyl)thiophene-2-carboxamide
CID 49693243
4-(4-chlorophenyl)-N-cyclohexyl-5-(trifluoromethyl)thiophene-2-carboxamide
CID 15376686
N-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 16065841
5-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 27052494
N-[(5-chlorothiophen-2-yl)methyl]-4-fluorobenzamide
CID 36350417
(2-Chloro-5-phenylthiophen-3-yl)-(4,4-difluoropiperidin-1-yl)methanone
CID 44225125
5-(5-Ethyl-2-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-thiophene-2-carboxylic acid 4-trifluoromethyl-benzylamide
CID 58808551
N-[(3,5-difluorophenyl)methyl]-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-carboxamide
CID 58808563
N-[(4-chlorophenyl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 67327147

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide?
The IUPAC name of 4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide (CID 146323141) is 4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide is NC(=O)c1ccc(C#Cc2cc(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)cc1.
What is the InChIKey of 4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide?
The InChIKey is VLQJOKOAQOXLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O3S/c22-18-13(6-3-11-1-4-12(5-2-11)19(26)29)7-16(32-18)20(30)27-14-8-15(23)21(31)28(9-14)10-17(24)25/h1-2,4-5,7-9,17H,10H2,(H2,26,29)(H,27,30).
What are the key properties of 4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide?
4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide has a molecular weight of 479.87 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 146323141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).