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

C20H19ClF3N3O2S — CID 146323260

IUPAC5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methylpiperidin-4-yl)ethynyl]thiophene-2-carboxamide
SMILESCN1CCC(C#Cc2cc(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)CC1
InChIInChI=1S/C20H19ClF3N3O2S/c1-26-6-4-12(5-7-26)2-3-13-8-16(30-18(13)21)19(28)25-14-9-15(22)20(29)27(10-14)11-17(23)24/h8-10,12,17H,4-7,11H2,1H3,(H,25,28)
InChIKeyHRYHUGOGKKKZBS-UHFFFAOYSA-N
MW457.91 g/mol
LogP3.91
Rot. Bonds4

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

5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methylpiperidin-4-yl)ethynyl]thiophene-2-carboxamide (PubChem CID 146323260) has the molecular formula C20H19ClF3N3O2S and a molecular weight of 457.91 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methylpiperidin-4-yl)ethynyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methylpiperidin-4-yl)ethynyl]thiophene-2-carboxamide
PubChem CID146323260
Molecular FormulaC20H19ClF3N3O2S
Molecular Weight457.91 g/mol
Exact Mass457.08
IUPAC Name5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methylpiperidin-4-yl)ethynyl]thiophene-2-carboxamide
SMILESCN1CCC(C#Cc2cc(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)CC1
InChIInChI=1S/C20H19ClF3N3O2S/c1-26-6-4-12(5-7-26)2-3-13-8-16(30-18(13)21)19(28)25-14-9-15(22)20(29)27(10-14)11-17(23)24/h8-10,12,17H,4-7,11H2,1H3,(H,25,28)
InChIKeyHRYHUGOGKKKZBS-UHFFFAOYSA-N
XLogP3.91
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]thiophene-3-carboxamide
CID 72124526
5-[1-[1-(2,2-difluoroethyl)piperidin-4-ylidene]propyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-2-carboxamide
CID 121305344
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
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-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
4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-5-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide
CID 146323180
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide
CID 146323182
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-4-[2-(1-methyl-6-oxopyridin-3-yl)ethynyl]thiophene-2-carboxamide
CID 146323183
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-4-[2-(1-methyl-2-oxopiperidin-4-yl)ethynyl]thiophene-2-carboxamide
CID 146323189

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-methylpiperidin-4-yl)ethynyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methylpiperidin-4-yl)ethynyl]thiophene-2-carboxamide (CID 146323260) is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methylpiperidin-4-yl)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-methylpiperidin-4-yl)ethynyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methylpiperidin-4-yl)ethynyl]thiophene-2-carboxamide is CN1CCC(C#Cc2cc(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)CC1.
What is the InChIKey of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methylpiperidin-4-yl)ethynyl]thiophene-2-carboxamide?
The InChIKey is HRYHUGOGKKKZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2S/c1-26-6-4-12(5-7-26)2-3-13-8-16(30-18(13)21)19(28)25-14-9-15(22)20(29)27(10-14)11-17(23)24/h8-10,12,17H,4-7,11H2,1H3,(H,25,28).
What are the key properties of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methylpiperidin-4-yl)ethynyl]thiophene-2-carboxamide?
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methylpiperidin-4-yl)ethynyl]thiophene-2-carboxamide has a molecular weight of 457.91 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylpiperidin-4-yl)ethynyl]thiophene-2-carboxamide is sourced from PubChem (CID 146323260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).