6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one

C20H18F3N3O2 — CID 174483776

IUPAC6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one
SMILESNCc1cc(-c2cc(CO)c(=O)n(CCc3ccc(F)c(F)c3)n2)ccc1F
InChIInChI=1S/C20H18F3N3O2/c21-16-4-2-13(8-14(16)10-24)19-9-15(11-27)20(28)26(25-19)6-5-12-1-3-17(22)18(23)7-12/h1-4,7-9,27H,5-6,10-11,24H2
InChIKeyQIFHATUMPDAELS-UHFFFAOYSA-N
MW389.38 g/mol
LogP2.52
Rot. Bonds6

About 6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one

6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one (PubChem CID 174483776) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one
PubChem CID174483776
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one
SMILESNCc1cc(-c2cc(CO)c(=O)n(CCc3ccc(F)c(F)c3)n2)ccc1F
InChIInChI=1S/C20H18F3N3O2/c21-16-4-2-13(8-14(16)10-24)19-9-15(11-27)20(28)26(25-19)6-5-12-1-3-17(22)18(23)7-12/h1-4,7-9,27H,5-6,10-11,24H2
InChIKeyQIFHATUMPDAELS-UHFFFAOYSA-N
XLogP2.52
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one?
The IUPAC name of 6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one (CID 174483776) is 6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one.
What is the SMILES notation for 6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one?
The canonical SMILES for 6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one is NCc1cc(-c2cc(CO)c(=O)n(CCc3ccc(F)c(F)c3)n2)ccc1F.
What is the InChIKey of 6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one?
The InChIKey is QIFHATUMPDAELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c21-16-4-2-13(8-14(16)10-24)19-9-15(11-27)20(28)26(25-19)6-5-12-1-3-17(22)18(23)7-12/h1-4,7-9,27H,5-6,10-11,24H2.
What are the key properties of 6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one?
6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one has a molecular weight of 389.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one is sourced from PubChem (CID 174483776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).