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

C19H17ClF3N3O2S — CID 146323431

IUPAC5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-piperidin-3-ylethynyl)thiophene-2-carboxamide
SMILESO=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#CC2CCCNC2)c(Cl)s1
InChIInChI=1S/C19H17ClF3N3O2S/c20-17-12(4-3-11-2-1-5-24-8-11)6-15(29-17)18(27)25-13-7-14(21)19(28)26(9-13)10-16(22)23/h6-7,9,11,16,24H,1-2,5,8,10H2,(H,25,27)
InChIKeyJGQRWPFYCPMUJU-UHFFFAOYSA-N
MW443.88 g/mol
LogP3.57
Rot. Bonds4

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

5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-piperidin-3-ylethynyl)thiophene-2-carboxamide (PubChem CID 146323431) 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-(2-piperidin-3-ylethynyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-piperidin-3-ylethynyl)thiophene-2-carboxamide
PubChem CID146323431
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-(2-piperidin-3-ylethynyl)thiophene-2-carboxamide
SMILESO=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#CC2CCCNC2)c(Cl)s1
InChIInChI=1S/C19H17ClF3N3O2S/c20-17-12(4-3-11-2-1-5-24-8-11)6-15(29-17)18(27)25-13-7-14(21)19(28)26(9-13)10-16(22)23/h6-7,9,11,16,24H,1-2,5,8,10H2,(H,25,27)
InChIKeyJGQRWPFYCPMUJU-UHFFFAOYSA-N
XLogP3.57
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-piperidin-3-ylethynyl)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-piperidin-3-ylethynyl)thiophene-2-carboxamide (CID 146323431) is 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-piperidin-3-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-piperidin-3-ylethynyl)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-piperidin-3-ylethynyl)thiophene-2-carboxamide is O=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#CC2CCCNC2)c(Cl)s1.
What is the InChIKey of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-piperidin-3-ylethynyl)thiophene-2-carboxamide?
The InChIKey is JGQRWPFYCPMUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2S/c20-17-12(4-3-11-2-1-5-24-8-11)6-15(29-17)18(27)25-13-7-14(21)19(28)26(9-13)10-16(22)23/h6-7,9,11,16,24H,1-2,5,8,10H2,(H,25,27).
What are the key properties of 5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-piperidin-3-ylethynyl)thiophene-2-carboxamide?
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-piperidin-3-ylethynyl)thiophene-2-carboxamide has a molecular weight of 443.88 g/mol, XLogP of 3.57, 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-piperidin-3-ylethynyl)thiophene-2-carboxamide is sourced from PubChem (CID 146323431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).