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

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

4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide (PubChem CID 146323180) has the molecular formula C20H19ClF3N3O2S and a molecular weight of 457.91 g/mol. Its IUPAC name is 4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name	4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide
PubChem CID	146323180
Molecular Formula	C20H19ClF3N3O2S
Molecular Weight	457.91 g/mol
Exact Mass	457.08
IUPAC Name	4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide
SMILES	CN1CCCC(C#Cc2sc(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)cc2Cl)C1
InChI	InChI=1S/C20H19ClF3N3O2S/c1-26-6-2-3-12(9-26)4-5-16-14(21)8-17(30-16)19(28)25-13-7-15(22)20(29)27(10-13)11-18(23)24/h7-8,10,12,18H,2-3,6,9,11H2,1H3,(H,25,28)
InChIKey	HOJAXNVSRDFREY-UHFFFAOYSA-N
XLogP	3.91
TPSA	54.34 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.91
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide?

The IUPAC name of 4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide (CID 146323180) is 4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide.

What is the SMILES notation for 4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide?

The canonical SMILES for 4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide is CN1CCCC(C#Cc2sc(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)cc2Cl)C1.

What is the InChIKey of 4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide?

The InChIKey is HOJAXNVSRDFREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2S/c1-26-6-2-3-12(9-26)4-5-16-14(21)8-17(30-16)19(28)25-13-7-15(22)20(29)27(10-13)11-18(23)24/h7-8,10,12,18H,2-3,6,9,11H2,1H3,(H,25,28).

What are the key properties of 4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide?

4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-[2-(1-methylpiperidin-3-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 4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide is sourced from PubChem (CID 146323180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).