5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one

C12H13F3N4O — CID 154825913

IUPAC5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccnc3C2)C1C(F)(F)F
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)10-9(4-17-18-11(10)20)19-5-7-2-1-3-16-8(7)6-19/h1-3,9-10,17H,4-6H2,(H,18,20)
InChIKeyRPVDLRTXTLOSNN-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.58
Rot. Bonds1

About 5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one

5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825913) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825913
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccnc3C2)C1C(F)(F)F
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)10-9(4-17-18-11(10)20)19-5-7-2-1-3-16-8(7)6-19/h1-3,9-10,17H,4-6H2,(H,18,20)
InChIKeyRPVDLRTXTLOSNN-UHFFFAOYSA-N
XLogP0.58
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one (CID 154825913) is 5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3cccnc3C2)C1C(F)(F)F.
What is the InChIKey of 5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is RPVDLRTXTLOSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c13-12(14,15)10-9(4-17-18-11(10)20)19-5-7-2-1-3-16-8(7)6-19/h1-3,9-10,17H,4-6H2,(H,18,20).
What are the key properties of 5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one?
5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 286.26 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).