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

C19H17ClF3N3O2S — CID 146323149

IUPAC5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide
SMILESC/N=C/CC(C)C#Cc1cc(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)sc1Cl
InChIInChI=1S/C19H17ClF3N3O2S/c1-11(5-6-24-2)3-4-12-7-15(29-17(12)20)18(27)25-13-8-14(21)19(28)26(9-13)10-16(22)23/h6-9,11,16H,5,10H2,1-2H3,(H,25,27)/b24-6+
InChIKeyPAAFRZWSVFDBEV-GFXGDVFHSA-N
MW443.88 g/mol
LogP4.30
Rot. Bonds6

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

5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide (PubChem CID 146323149) has the molecular formula C19H17ClF3N3O2S and a molecular weight of 443.88 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide
PubChem CID146323149
Molecular FormulaC19H17ClF3N3O2S
Molecular Weight443.88 g/mol
Exact Mass443.07
IUPAC Name5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide
SMILESC/N=C/CC(C)C#Cc1cc(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)sc1Cl
InChIInChI=1S/C19H17ClF3N3O2S/c1-11(5-6-24-2)3-4-12-7-15(29-17(12)20)18(27)25-13-8-14(21)19(28)26(9-13)10-16(22)23/h6-9,11,16H,5,10H2,1-2H3,(H,25,27)/b24-6+
InChIKeyPAAFRZWSVFDBEV-GFXGDVFHSA-N
XLogP4.30
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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
4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
CID 146323141
4-chloro-N-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146323177
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of 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) is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide is C/N=C/CC(C)C#Cc1cc(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)sc1Cl.
What is the InChIKey of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide?
The InChIKey is PAAFRZWSVFDBEV-GFXGDVFHSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2S/c1-11(5-6-24-2)3-4-12-7-15(29-17(12)20)18(27)25-13-8-14(21)19(28)26(9-13)10-16(22)23/h6-9,11,16H,5,10H2,1-2H3,(H,25,27)/b24-6+.
What are the key properties of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide?
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide has a molecular weight of 443.88 g/mol, XLogP of 4.30, 6 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-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 146323149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).