2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

C15H16F3N5O — CID 23585149

IUPAC2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESNc1nccc(-c2cc3c(n2CCCC(F)(F)F)CCNC3=O)n1
InChIInChI=1S/C15H16F3N5O/c16-15(17,18)4-1-7-23-11-3-6-20-13(24)9(11)8-12(23)10-2-5-21-14(19)22-10/h2,5,8H,1,3-4,6-7H2,(H,20,24)(H2,19,21,22)
InChIKeyDLLYITUMWNUXLX-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.16
Rot. Bonds4

About 2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 23585149) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID23585149
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESNc1nccc(-c2cc3c(n2CCCC(F)(F)F)CCNC3=O)n1
InChIInChI=1S/C15H16F3N5O/c16-15(17,18)4-1-7-23-11-3-6-20-13(24)9(11)8-12(23)10-2-5-21-14(19)22-10/h2,5,8H,1,3-4,6-7H2,(H,20,24)(H2,19,21,22)
InChIKeyDLLYITUMWNUXLX-UHFFFAOYSA-N
XLogP2.16
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (CID 23585149) is 2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is Nc1nccc(-c2cc3c(n2CCCC(F)(F)F)CCNC3=O)n1.
What is the InChIKey of 2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is DLLYITUMWNUXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O/c16-15(17,18)4-1-7-23-11-3-6-20-13(24)9(11)8-12(23)10-2-5-21-14(19)22-10/h2,5,8H,1,3-4,6-7H2,(H,20,24)(H2,19,21,22).
What are the key properties of 2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 339.32 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 23585149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).