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

C18H15ClF3N3O3S — CID 146323122

IUPAC5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide
SMILESO=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#CN2CCOCC2)c(Cl)s1
InChIInChI=1S/C18H15ClF3N3O3S/c19-16-11(1-2-24-3-5-28-6-4-24)7-14(29-16)17(26)23-12-8-13(20)18(27)25(9-12)10-15(21)22/h7-9,15H,3-6,10H2,(H,23,26)
InChIKeyRQRCRLNVRQKGJE-UHFFFAOYSA-N
MW445.85 g/mol
LogP2.86
Rot. Bonds4

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

5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide (PubChem CID 146323122) has the molecular formula C18H15ClF3N3O3S and a molecular weight of 445.85 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide
PubChem CID146323122
Molecular FormulaC18H15ClF3N3O3S
Molecular Weight445.85 g/mol
Exact Mass445.05
IUPAC Name5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide
SMILESO=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#CN2CCOCC2)c(Cl)s1
InChIInChI=1S/C18H15ClF3N3O3S/c19-16-11(1-2-24-3-5-28-6-4-24)7-14(29-16)17(26)23-12-8-13(20)18(27)25(9-12)10-15(21)22/h7-9,15H,3-6,10H2,(H,23,26)
InChIKeyRQRCRLNVRQKGJE-UHFFFAOYSA-N
XLogP2.86
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 52.86
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

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
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
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-4-(3-oxo-3-pyrrolidin-1-ylprop-1-ynyl)thiophene-2-carboxamide
CID 146323190
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxy-1-methylcyclobutyl)ethynyl]thiophene-2-carboxamide
CID 146323193
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-4-[2-[(4R)-2-oxopiperidin-4-yl]ethynyl]thiophene-2-carboxamide
CID 146323198
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide
CID 146323200
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-4-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide
CID 146323202
5-chloro-N-[1-(2,2-difluoroethyl)-5-[3-(dimethylamino)prop-1-ynyl]-6-oxopyridin-3-yl]-4-fluorothiophene-2-carboxamide
CID 146323208

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide (CID 146323122) is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide is O=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#CN2CCOCC2)c(Cl)s1.
What is the InChIKey of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide?
The InChIKey is RQRCRLNVRQKGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3S/c19-16-11(1-2-24-3-5-28-6-4-24)7-14(29-16)17(26)23-12-8-13(20)18(27)25(9-12)10-15(21)22/h7-9,15H,3-6,10H2,(H,23,26).
What are the key properties of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide?
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide has a molecular weight of 445.85 g/mol, XLogP of 2.86, 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-morpholin-4-ylethynyl)thiophene-2-carboxamide is sourced from PubChem (CID 146323122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).