US10550105, Example 338

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(CC1)OC2=C3CN(CC3=NC=C2)C4=CN=NC(=O)C4C(F)(F)F
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
LogP1.50
Rot. Bonds3

About US10550105, Example 338

US10550105, Example 338 (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 NameUS10550105, Example 338
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(CC1)OC2=C3CN(CC3=NC=C2)C4=CN=NC(=O)C4C(F)(F)F
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
XLogP1.50
TPSA87.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity748

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of US10550105, Example 338?
The IUPAC name of US10550105, Example 338 (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 US10550105, Example 338?
The canonical SMILES for US10550105, Example 338 is CC(=O)N1CCC(CC1)OC2=C3CN(CC3=NC=C2)C4=CN=NC(=O)C4C(F)(F)F.
What is the InChIKey of US10550105, Example 338?
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 US10550105, Example 338?
US10550105, Example 338 has a molecular weight of 423.40 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for US10550105, Example 338 is sourced from PubChem (CID 154826013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).