4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C25H22F3N5O2 — CID 55715768

IUPAC4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1cc(=O)c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3N5O2/c1-17-14-22(34)23(30-33(17)21-5-2-4-19(15-21)25(26,27)28)24(35)32-11-3-10-31(12-13-32)20-8-6-18(16-29)7-9-20/h2,4-9,14-15H,3,10-13H2,1H3
InChIKeyZCBBKPKOFFWKQO-UHFFFAOYSA-N
MW481.48 g/mol
LogP3.78
Rot. Bonds3

About 4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55715768) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55715768
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1cc(=O)c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3N5O2/c1-17-14-22(34)23(30-33(17)21-5-2-4-19(15-21)25(26,27)28)24(35)32-11-3-10-31(12-13-32)20-8-6-18(16-29)7-9-20/h2,4-9,14-15H,3,10-13H2,1H3
InChIKeyZCBBKPKOFFWKQO-UHFFFAOYSA-N
XLogP3.78
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile with MolForge

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Related Compounds

6-methyl-3-(4-propanoyl-1,4-diazepane-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 60538577
6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46564640
3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 27825031
6-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55395568
methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 55513260
3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 27756533
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 8967321
2-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 31349526
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride
CID 119412676
cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597
6-methyl-3-(2-methylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 119472896
6-methyl-3-[4-(3-methylphenyl)piperazine-1-carbonyl]-1-phenylpyridazin-4-one
CID 27049012

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55715768) is 4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is Cc1cc(=O)c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is ZCBBKPKOFFWKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-17-14-22(34)23(30-33(17)21-5-2-4-19(15-21)25(26,27)28)24(35)32-11-3-10-31(12-13-32)20-8-6-18(16-29)7-9-20/h2,4-9,14-15H,3,10-13H2,1H3.
What are the key properties of 4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 481.48 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55715768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).