3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C16H14ClF3N4O2 — CID 119058651

IUPAC3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCCc1ncc2c(n1)CN(C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)C2
InChIInChI=1S/C16H14ClF3N4O2/c1-2-13-21-4-9-5-23(7-12(9)22-13)14(25)8-24-6-10(16(18,19)20)3-11(17)15(24)26/h3-4,6H,2,5,7-8H2,1H3
InChIKeyCANYWBVKDCKGAB-UHFFFAOYSA-N
MW386.76 g/mol
LogP2.42
Rot. Bonds3

About 3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 119058651) has the molecular formula C16H14ClF3N4O2 and a molecular weight of 386.76 g/mol. Its IUPAC name is 3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID119058651
Molecular FormulaC16H14ClF3N4O2
Molecular Weight386.76 g/mol
Exact Mass386.08
IUPAC Name3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCCc1ncc2c(n1)CN(C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)C2
InChIInChI=1S/C16H14ClF3N4O2/c1-2-13-21-4-9-5-23(7-12(9)22-13)14(25)8-24-6-10(16(18,19)20)3-11(17)15(24)26/h3-4,6H,2,5,7-8H2,1H3
InChIKeyCANYWBVKDCKGAB-UHFFFAOYSA-N
XLogP2.42
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.76
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 119058651) is 3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is CCc1ncc2c(n1)CN(C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)C2.
What is the InChIKey of 3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is CANYWBVKDCKGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O2/c1-2-13-21-4-9-5-23(7-12(9)22-13)14(25)8-24-6-10(16(18,19)20)3-11(17)15(24)26/h3-4,6H,2,5,7-8H2,1H3.
What are the key properties of 3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 386.76 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 119058651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).