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

C18H14ClF3N2O3S — CID 146323200

IUPAC5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide
SMILESO=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#CC2CC(O)C2)c(Cl)s1
InChIInChI=1S/C18H14ClF3N2O3S/c19-16-10(2-1-9-3-12(25)4-9)5-14(28-16)17(26)23-11-6-13(20)18(27)24(7-11)8-15(21)22/h5-7,9,12,15,25H,3-4,8H2,(H,23,26)
InChIKeyVGPUWJVHGJRDCQ-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.34
Rot. Bonds4

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

5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide (PubChem CID 146323200) has the molecular formula C18H14ClF3N2O3S and a molecular weight of 430.84 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide
PubChem CID146323200
Molecular FormulaC18H14ClF3N2O3S
Molecular Weight430.84 g/mol
Exact Mass430.04
IUPAC Name5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide
SMILESO=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#CC2CC(O)C2)c(Cl)s1
InChIInChI=1S/C18H14ClF3N2O3S/c19-16-10(2-1-9-3-12(25)4-9)5-14(28-16)17(26)23-11-6-13(20)18(27)24(7-11)8-15(21)22/h5-7,9,12,15,25H,3-4,8H2,(H,23,26)
InChIKeyVGPUWJVHGJRDCQ-UHFFFAOYSA-N
XLogP3.34
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.34
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

5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide
CID 146323122
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-(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
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-4-[2-(1-methyl-6-oxopiperidin-3-yl)ethynyl]thiophene-2-carboxamide
CID 146323211

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide (CID 146323200) is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)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-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide is O=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#CC2CC(O)C2)c(Cl)s1.
What is the InChIKey of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide?
The InChIKey is VGPUWJVHGJRDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3S/c19-16-10(2-1-9-3-12(25)4-9)5-14(28-16)17(26)23-11-6-13(20)18(27)24(7-11)8-15(21)22/h5-7,9,12,15,25H,3-4,8H2,(H,23,26).
What are the key properties of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide?
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide has a molecular weight of 430.84 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 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-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide is sourced from PubChem (CID 146323200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).