5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C18H13ClF4N4O2S — CID 129219189

IUPAC5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2scc(-c3cnc(Cl)c(C(F)(F)F)c3)c2c1=O)N1CCC(F)C1
InChIInChI=1S/C18H13ClF4N4O2S/c19-15-12(18(21,22)23)3-9(4-24-15)11-7-30-16-14(11)17(29)27(8-25-16)6-13(28)26-2-1-10(20)5-26/h3-4,7-8,10H,1-2,5-6H2
InChIKeyGXRSBBYQFGDNFY-UHFFFAOYSA-N
MW460.84 g/mol
LogP3.76
Rot. Bonds3

About 5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 129219189) has the molecular formula C18H13ClF4N4O2S and a molecular weight of 460.84 g/mol. Its IUPAC name is 5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID129219189
Molecular FormulaC18H13ClF4N4O2S
Molecular Weight460.84 g/mol
Exact Mass460.04
IUPAC Name5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2scc(-c3cnc(Cl)c(C(F)(F)F)c3)c2c1=O)N1CCC(F)C1
InChIInChI=1S/C18H13ClF4N4O2S/c19-15-12(18(21,22)23)3-9(4-24-15)11-7-30-16-14(11)17(29)27(8-25-16)6-13(28)26-2-1-10(20)5-26/h3-4,7-8,10H,1-2,5-6H2
InChIKeyGXRSBBYQFGDNFY-UHFFFAOYSA-N
XLogP3.76
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.84
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
CID 145329759
5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 129234766
5-(4-fluorophenyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 18195142
3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 8573311
5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 137360204
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 129218191
5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one
CID 129219870
7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one
CID 129227716
5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129236081
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 119372831
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 170054129
3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227736

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 129219189) is 5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is O=C(Cn1cnc2scc(-c3cnc(Cl)c(C(F)(F)F)c3)c2c1=O)N1CCC(F)C1.
What is the InChIKey of 5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GXRSBBYQFGDNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N4O2S/c19-15-12(18(21,22)23)3-9(4-24-15)11-7-30-16-14(11)17(29)27(8-25-16)6-13(28)26-2-1-10(20)5-26/h3-4,7-8,10H,1-2,5-6H2.
What are the key properties of 5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 460.84 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 129219189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).