4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

C13H11F3N4O2 — CID 146219503

IUPAC4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOc1ccc2c(n1)CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C13H11F3N4O2/c1-22-10-3-2-7-5-20(6-8(7)18-10)9-4-17-19-12(21)11(9)13(14,15)16/h2-4H,5-6H2,1H3,(H,19,21)
InChIKeyMQKIQEJHWDXCSK-UHFFFAOYSA-N
MW312.25 g/mol
LogP1.71
Rot. Bonds2

About 4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219503) has the molecular formula C13H11F3N4O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146219503
Molecular FormulaC13H11F3N4O2
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Name4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOc1ccc2c(n1)CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C13H11F3N4O2/c1-22-10-3-2-7-5-20(6-8(7)18-10)9-4-17-19-12(21)11(9)13(14,15)16/h2-4H,5-6H2,1H3,(H,19,21)
InChIKeyMQKIQEJHWDXCSK-UHFFFAOYSA-N
XLogP1.71
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218858
4-pyrrolidin-1-yl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358084
4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219240
4-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219174
4-(5-methoxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218469
4-(4-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218714
4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218785
4-(5-fluoro-6-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170220592
ethane;2-methoxy-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine
CID 145047554
ethane;2-methoxy-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine
CID 145047599
4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219364
benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate
CID 162624976

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219503) is 4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is COc1ccc2c(n1)CN(c1cn[nH]c(=O)c1C(F)(F)F)C2.
What is the InChIKey of 4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is MQKIQEJHWDXCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2/c1-22-10-3-2-7-5-20(6-8(7)18-10)9-4-17-19-12(21)11(9)13(14,15)16/h2-4H,5-6H2,1H3,(H,19,21).
What are the key properties of 4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 312.25 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).