5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one

C17H18F3N5O2 — CID 154825674

IUPAC5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cc(OC4CCNCC4)cnc3C2)C1C(F)(F)F
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)15-14(7-23-24-16(15)26)25-8-10-5-12(6-22-13(10)9-25)27-11-1-3-21-4-2-11/h5-7,11,15,21H,1-4,8-9H2
InChIKeyAYTXQMKQBLHWJA-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.54
Rot. Bonds3

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

5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825674) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825674
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cc(OC4CCNCC4)cnc3C2)C1C(F)(F)F
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)15-14(7-23-24-16(15)26)25-8-10-5-12(6-22-13(10)9-25)27-11-1-3-21-4-2-11/h5-7,11,15,21H,1-4,8-9H2
InChIKeyAYTXQMKQBLHWJA-UHFFFAOYSA-N
XLogP2.54
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825674) is 5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3cc(OC4CCNCC4)cnc3C2)C1C(F)(F)F.
What is the InChIKey of 5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is AYTXQMKQBLHWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c18-17(19,20)15-14(7-23-24-16(15)26)25-8-10-5-12(6-22-13(10)9-25)27-11-1-3-21-4-2-11/h5-7,11,15,21H,1-4,8-9H2.
What are the key properties of 5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 381.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).