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

C19H13ClF3N3O2S — CID 167627350

IUPAC5-[2-[5-chloro-4-[2-(1-methylpyrazol-3-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one
SMILESCn1ccc(C#Cc2cc(C(=O)Cc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)n1
InChIInChI=1S/C19H13ClF3N3O2S/c1-25-5-4-13(24-25)3-2-12-8-16(29-18(12)20)15(27)7-11-6-14(21)19(28)26(9-11)10-17(22)23/h4-6,8-9,17H,7,10H2,1H3
InChIKeyNHJROZYMJQYBJI-UHFFFAOYSA-N
MW439.85 g/mol
LogP3.53
Rot. Bonds5

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

5-[2-[5-chloro-4-[2-(1-methylpyrazol-3-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one (PubChem CID 167627350) has the molecular formula C19H13ClF3N3O2S and a molecular weight of 439.85 g/mol. Its IUPAC name is 5-[2-[5-chloro-4-[2-(1-methylpyrazol-3-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one.

Molecular Properties

Compound Name5-[2-[5-chloro-4-[2-(1-methylpyrazol-3-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one
PubChem CID167627350
Molecular FormulaC19H13ClF3N3O2S
Molecular Weight439.85 g/mol
Exact Mass439.04
IUPAC Name5-[2-[5-chloro-4-[2-(1-methylpyrazol-3-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one
SMILESCn1ccc(C#Cc2cc(C(=O)Cc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)n1
InChIInChI=1S/C19H13ClF3N3O2S/c1-25-5-4-13(24-25)3-2-12-8-16(29-18(12)20)15(27)7-11-6-14(21)19(28)26(9-11)10-17(22)23/h4-6,8-9,17H,7,10H2,1H3
InChIKeyNHJROZYMJQYBJI-UHFFFAOYSA-N
XLogP3.53
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.85
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-[5-chloro-4-[2-(1-methylpyrazol-3-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-methylpyrazol-3-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one (CID 167627350) is 5-[2-[5-chloro-4-[2-(1-methylpyrazol-3-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-methylpyrazol-3-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-methylpyrazol-3-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one is Cn1ccc(C#Cc2cc(C(=O)Cc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)n1.
What is the InChIKey of 5-[2-[5-chloro-4-[2-(1-methylpyrazol-3-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one?
The InChIKey is NHJROZYMJQYBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2S/c1-25-5-4-13(24-25)3-2-12-8-16(29-18(12)20)15(27)7-11-6-14(21)19(28)26(9-11)10-17(22)23/h4-6,8-9,17H,7,10H2,1H3.
What are the key properties of 5-[2-[5-chloro-4-[2-(1-methylpyrazol-3-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one?
5-[2-[5-chloro-4-[2-(1-methylpyrazol-3-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one has a molecular weight of 439.85 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-chloro-4-[2-(1-methylpyrazol-3-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one is sourced from PubChem (CID 167627350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).