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

C17H18F3N5O2 — CID 146218479

IUPAC4-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(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/h5-7,11,21H,1-4,8-9H2,(H,24,26)
InChIKeyWJFUCAJJSUKEIT-UHFFFAOYSA-N
MW381.36 g/mol
LogP1.83
Rot. Bonds3

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

4-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218479) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 4-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218479
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name4-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(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/h5-7,11,21H,1-4,8-9H2,(H,24,26)
InChIKeyWJFUCAJJSUKEIT-UHFFFAOYSA-N
XLogP1.83
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218479) is 4-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2Cc3cc(OC4CCNCC4)cnc3C2)c1C(F)(F)F.
What is the InChIKey of 4-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is WJFUCAJJSUKEIT-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/h5-7,11,21H,1-4,8-9H2,(H,24,26).
What are the key properties of 4-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 381.36 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-piperidin-4-yloxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).