3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one

C25H19ClF3N3O2S — CID 129227433

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one
SMILESO=C(Cn1cc(-c2ccncc2)c2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O)N1CCCC1
InChIInChI=1S/C25H19ClF3N3O2S/c26-20-4-3-16(11-19(20)25(27,28)29)18-14-35-23-17(15-5-7-30-8-6-15)12-32(24(34)22(18)23)13-21(33)31-9-1-2-10-31/h3-8,11-12,14H,1-2,9-10,13H2
InChIKeyGRODVTAZVNUSFQ-UHFFFAOYSA-N
MW517.96 g/mol
LogP6.09
Rot. Bonds4

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one

3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one (PubChem CID 129227433) has the molecular formula C25H19ClF3N3O2S and a molecular weight of 517.96 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one
PubChem CID129227433
Molecular FormulaC25H19ClF3N3O2S
Molecular Weight517.96 g/mol
Exact Mass517.08
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one
SMILESO=C(Cn1cc(-c2ccncc2)c2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O)N1CCCC1
InChIInChI=1S/C25H19ClF3N3O2S/c26-20-4-3-16(11-19(20)25(27,28)29)18-14-35-23-17(15-5-7-30-8-6-15)12-32(24(34)22(18)23)13-21(33)31-9-1-2-10-31/h3-8,11-12,14H,1-2,9-10,13H2
InChIKeyGRODVTAZVNUSFQ-UHFFFAOYSA-N
XLogP6.09
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.96
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one (CID 129227433) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one is O=C(Cn1cc(-c2ccncc2)c2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O)N1CCCC1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one?
The InChIKey is GRODVTAZVNUSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O2S/c26-20-4-3-16(11-19(20)25(27,28)29)18-14-35-23-17(15-5-7-30-8-6-15)12-32(24(34)22(18)23)13-21(33)31-9-1-2-10-31/h3-8,11-12,14H,1-2,9-10,13H2.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one?
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one has a molecular weight of 517.96 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 129227433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).