5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one

C20H15ClF3N3O3S — CID 167630190

About 5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one

5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one (PubChem CID 167630190) has the molecular formula C20H15ClF3N3O3S and a molecular weight of 469.87 g/mol. Its IUPAC name is 5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one.

Molecular Properties

• Compound Name: 5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one
• PubChem CID: 167630190
• Molecular Formula: C20H15ClF3N3O3S
• Molecular Weight: 469.87 g/mol
• Exact Mass: 469.05
• IUPAC Name: 5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one
• SMILES: O=C(Cc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#Cc2cnn(CCO)c2)c(Cl)s1
• InChI: InChI=1S/C20H15ClF3N3O3S/c21-19-14(2-1-12-8-25-27(10-12)3-4-28)7-17(31-19)16(29)6-13-5-15(22)20(30)26(9-13)11-18(23)24/h5,7-10,18,28H,3-4,6,11H2
• InChIKey: NRGCZIZNQHFWPY-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 77.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.87
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one?

The IUPAC name of 5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one (CID 167630190) is 5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one.

What is the SMILES notation for 5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one?

The canonical SMILES for 5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one is O=C(Cc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#Cc2cnn(CCO)c2)c(Cl)s1.

What is the InChIKey of 5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one?

The InChIKey is NRGCZIZNQHFWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O3S/c21-19-14(2-1-12-8-25-27(10-12)3-4-28)7-17(31-19)16(29)6-13-5-15(22)20(30)26(9-13)11-18(23)24/h5,7-10,18,28H,3-4,6,11H2.

What are the key properties of 5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one?

5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one has a molecular weight of 469.87 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-chloro-4-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one is sourced from PubChem (CID 167630190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).