3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine

C26H28F3N3O2 — CID 90097875

IUPAC3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine
SMILESCc1ccc(C(F)(F)Oc2ccc(-c3ccc(OCCCN4CCCC4C)cc3)nn2)c(F)c1
InChIInChI=1S/C26H28F3N3O2/c1-18-6-11-22(23(27)17-18)26(28,29)34-25-13-12-24(30-31-25)20-7-9-21(10-8-20)33-16-4-15-32-14-3-5-19(32)2/h6-13,17,19H,3-5,14-16H2,1-2H3
InChIKeyFZRRNOBJMGZYRU-UHFFFAOYSA-N
MW471.52 g/mol
LogP5.97
Rot. Bonds9

About 3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine

3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine (PubChem CID 90097875) has the molecular formula C26H28F3N3O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine.

Molecular Properties

Compound Name3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine
PubChem CID90097875
Molecular FormulaC26H28F3N3O2
Molecular Weight471.52 g/mol
Exact Mass471.21
IUPAC Name3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine
SMILESCc1ccc(C(F)(F)Oc2ccc(-c3ccc(OCCCN4CCCC4C)cc3)nn2)c(F)c1
InChIInChI=1S/C26H28F3N3O2/c1-18-6-11-22(23(27)17-18)26(28,29)34-25-13-12-24(30-31-25)20-7-9-21(10-8-20)33-16-4-15-32-14-3-5-19(32)2/h6-13,17,19H,3-5,14-16H2,1-2H3
InChIKeyFZRRNOBJMGZYRU-UHFFFAOYSA-N
XLogP5.97
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-6-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]pyridazine
CID 143841531
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6-thiophen-2-ylpyridazine
CID 66630475
5-methyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
CID 56663350
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
3-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
CID 24995991
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
5-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-propan-2-ylpyridazin-3-one
CID 67010533
2-ethyl-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 68715359
2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6-phenylpyridazin-3-one
CID 67010937
2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 53363720
7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane
CID 82246475

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine?
The IUPAC name of 3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine (CID 90097875) is 3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine.
What is the SMILES notation for 3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine?
The canonical SMILES for 3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine is Cc1ccc(C(F)(F)Oc2ccc(-c3ccc(OCCCN4CCCC4C)cc3)nn2)c(F)c1.
What is the InChIKey of 3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine?
The InChIKey is FZRRNOBJMGZYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O2/c1-18-6-11-22(23(27)17-18)26(28,29)34-25-13-12-24(30-31-25)20-7-9-21(10-8-20)33-16-4-15-32-14-3-5-19(32)2/h6-13,17,19H,3-5,14-16H2,1-2H3.
What are the key properties of 3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine?
3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine has a molecular weight of 471.52 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-(2-fluoro-4-methylphenyl)methoxy]-6-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyridazine is sourced from PubChem (CID 90097875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).