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

C19H20F3N5O3 — CID 154826013

IUPAC5-[4-(1-acetylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCC(Oc2ccnc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C19H20F3N5O3/c1-11(28)26-6-3-12(4-7-26)30-16-2-5-23-14-10-27(9-13(14)16)15-8-24-25-18(29)17(15)19(20,21)22/h2,5,8,12,17H,3-4,6-7,9-10H2,1H3
InChIKeyJQLCCXVPBCLVLI-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.80
Rot. Bonds3

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

5-[4-(1-acetylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154826013) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is 5-[4-(1-acetylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(1-acetylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154826013
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Name5-[4-(1-acetylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCC(Oc2ccnc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C19H20F3N5O3/c1-11(28)26-6-3-12(4-7-26)30-16-2-5-23-14-10-27(9-13(14)16)15-8-24-25-18(29)17(15)19(20,21)22/h2,5,8,12,17H,3-4,6-7,9-10H2,1H3
InChIKeyJQLCCXVPBCLVLI-UHFFFAOYSA-N
XLogP2.80
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-acetylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-(1-acetylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154826013) is 5-[4-(1-acetylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-(1-acetylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-(1-acetylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CC(=O)N1CCC(Oc2ccnc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1.
What is the InChIKey of 5-[4-(1-acetylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is JQLCCXVPBCLVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c1-11(28)26-6-3-12(4-7-26)30-16-2-5-23-14-10-27(9-13(14)16)15-8-24-25-18(29)17(15)19(20,21)22/h2,5,8,12,17H,3-4,6-7,9-10H2,1H3.
What are the key properties of 5-[4-(1-acetylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-(1-acetylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 423.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-acetylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154826013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).