2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C14H14F3N5O — CID 23582519

IUPAC2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESNc1nccc(-c2cc3c([nH]2)C(CCC(F)(F)F)CNC3=O)n1
InChIInChI=1S/C14H14F3N5O/c15-14(16,17)3-1-7-6-20-12(23)8-5-10(21-11(7)8)9-2-4-19-13(18)22-9/h2,4-5,7,21H,1,3,6H2,(H,20,23)(H2,18,19,22)
InChIKeyHOLYMSXFIGUWKL-UHFFFAOYSA-N
MW325.29 g/mol
LogP2.22
Rot. Bonds3

About 2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 23582519) has the molecular formula C14H14F3N5O and a molecular weight of 325.29 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID23582519
Molecular FormulaC14H14F3N5O
Molecular Weight325.29 g/mol
Exact Mass325.12
IUPAC Name2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESNc1nccc(-c2cc3c([nH]2)C(CCC(F)(F)F)CNC3=O)n1
InChIInChI=1S/C14H14F3N5O/c15-14(16,17)3-1-7-6-20-12(23)8-5-10(21-11(7)8)9-2-4-19-13(18)22-9/h2,4-5,7,21H,1,3,6H2,(H,20,23)(H2,18,19,22)
InChIKeyHOLYMSXFIGUWKL-UHFFFAOYSA-N
XLogP2.22
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 23582519) is 2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is Nc1nccc(-c2cc3c([nH]2)C(CCC(F)(F)F)CNC3=O)n1.
What is the InChIKey of 2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is HOLYMSXFIGUWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O/c15-14(16,17)3-1-7-6-20-12(23)8-5-10(21-11(7)8)9-2-4-19-13(18)22-9/h2,4-5,7,21H,1,3,6H2,(H,20,23)(H2,18,19,22).
What are the key properties of 2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 325.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 23582519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).