4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one

C25H29F2N3O4 — CID 10140250

IUPAC4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one
SMILESCOc1ccc(-c2cc(CN(CCO)CCO)c(=O)n(CCCc3ccc(F)cc3)n2)cc1F
InChIInChI=1S/C25H29F2N3O4/c1-34-24-9-6-19(15-22(24)27)23-16-20(17-29(11-13-31)12-14-32)25(33)30(28-23)10-2-3-18-4-7-21(26)8-5-18/h4-9,15-16,31-32H,2-3,10-14,17H2,1H3
InChIKeyDKTBYEDIJUJTCI-UHFFFAOYSA-N
MW473.52 g/mol
LogP2.62
Rot. Bonds12

About 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one

4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one (PubChem CID 10140250) has the molecular formula C25H29F2N3O4 and a molecular weight of 473.52 g/mol. Its IUPAC name is 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one.

Molecular Properties

Compound Name4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one
PubChem CID10140250
Molecular FormulaC25H29F2N3O4
Molecular Weight473.52 g/mol
Exact Mass473.21
IUPAC Name4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one
SMILESCOc1ccc(-c2cc(CN(CCO)CCO)c(=O)n(CCCc3ccc(F)cc3)n2)cc1F
InChIInChI=1S/C25H29F2N3O4/c1-34-24-9-6-19(15-22(24)27)23-16-20(17-29(11-13-31)12-14-32)25(33)30(28-23)10-2-3-18-4-7-21(26)8-5-18/h4-9,15-16,31-32H,2-3,10-14,17H2,1H3
InChIKeyDKTBYEDIJUJTCI-UHFFFAOYSA-N
XLogP2.62
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one with MolForge

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Related Compounds

4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one
CID 10200461
[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate
CID 22562309
4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one
CID 23102902
6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]-5-methyl-4-piperazin-1-ylpyridazin-3-one
CID 172851738
2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one
CID 10074092
2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpropyl)pyridazin-3-one
CID 10157823
2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one
CID 67213400
3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid
CID 22562223
2-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]ethanol
CID 110932160
2-(cyclopentylmethyl)-6-(3-fluoro-4-methoxyphenyl)-4-(piperazin-1-ylmethyl)pyridazin-3-one
CID 10111611
[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol
CID 141096006
6-(3-chloro-4-methoxyphenyl)-2-ethyl-4-(hydroxymethyl)pyridazin-3-one
CID 82445230

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one?
The IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one (CID 10140250) is 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one.
What is the SMILES notation for 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one?
The canonical SMILES for 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one is COc1ccc(-c2cc(CN(CCO)CCO)c(=O)n(CCCc3ccc(F)cc3)n2)cc1F.
What is the InChIKey of 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one?
The InChIKey is DKTBYEDIJUJTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O4/c1-34-24-9-6-19(15-22(24)27)23-16-20(17-29(11-13-31)12-14-32)25(33)30(28-23)10-2-3-18-4-7-21(26)8-5-18/h4-9,15-16,31-32H,2-3,10-14,17H2,1H3.
What are the key properties of 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one?
4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one has a molecular weight of 473.52 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one is sourced from PubChem (CID 10140250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).