5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one

C18H18F3N5O2 — CID 154825988

IUPAC5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3ccc(OCc4cccnc4)nc3C2)C1C(F)(F)F
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)16-14(7-23-25-17(16)27)26-8-12-3-4-15(24-13(12)9-26)28-10-11-2-1-5-22-6-11/h1-6,14,16,23H,7-10H2,(H,25,27)
InChIKeyFMPHFQODUGWZPR-UHFFFAOYSA-N
MW393.37 g/mol
LogP1.55
Rot. Bonds4

About 5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one

5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825988) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825988
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3ccc(OCc4cccnc4)nc3C2)C1C(F)(F)F
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)16-14(7-23-25-17(16)27)26-8-12-3-4-15(24-13(12)9-26)28-10-11-2-1-5-22-6-11/h1-6,14,16,23H,7-10H2,(H,25,27)
InChIKeyFMPHFQODUGWZPR-UHFFFAOYSA-N
XLogP1.55
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825988) is 5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3ccc(OCc4cccnc4)nc3C2)C1C(F)(F)F.
What is the InChIKey of 5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is FMPHFQODUGWZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c19-18(20,21)16-14(7-23-25-17(16)27)26-8-12-3-4-15(24-13(12)9-26)28-10-11-2-1-5-22-6-11/h1-6,14,16,23H,7-10H2,(H,25,27).
What are the key properties of 5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 393.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(pyridin-3-ylmethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).