3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile

C27H27F3N6O3 — CID 170204930

IUPAC3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile
SMILESCCC(=O)N1CCN(c2ccc(CNc3ccc(OCc4cc(C#N)cc(OC(F)(F)F)c4)nn3)cc2)CC1
InChIInChI=1S/C27H27F3N6O3/c1-2-26(37)36-11-9-35(10-12-36)22-5-3-19(4-6-22)17-32-24-7-8-25(34-33-24)38-18-21-13-20(16-31)14-23(15-21)39-27(28,29)30/h3-8,13-15H,2,9-12,17-18H2,1H3,(H,32,33)
InChIKeyYATXYKHRFUJZSD-UHFFFAOYSA-N
MW540.55 g/mol
LogP4.50
Rot. Bonds9

About 3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile

3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile (PubChem CID 170204930) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile
PubChem CID170204930
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Name3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile
SMILESCCC(=O)N1CCN(c2ccc(CNc3ccc(OCc4cc(C#N)cc(OC(F)(F)F)c4)nn3)cc2)CC1
InChIInChI=1S/C27H27F3N6O3/c1-2-26(37)36-11-9-35(10-12-36)22-5-3-19(4-6-22)17-32-24-7-8-25(34-33-24)38-18-21-13-20(16-31)14-23(15-21)39-27(28,29)30/h3-8,13-15H,2,9-12,17-18H2,1H3,(H,32,33)
InChIKeyYATXYKHRFUJZSD-UHFFFAOYSA-N
XLogP4.50
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930875
N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 155770065
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
4-(4-methoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 18285766
2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 3818372
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
1-[4-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113075907
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one
CID 147622228
4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720577
N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]cyclopropyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine
CID 167595239
N-[1-[4-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]ethyl]-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-amine
CID 167595235

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile?
The IUPAC name of 3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile (CID 170204930) is 3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile is CCC(=O)N1CCN(c2ccc(CNc3ccc(OCc4cc(C#N)cc(OC(F)(F)F)c4)nn3)cc2)CC1.
What is the InChIKey of 3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile?
The InChIKey is YATXYKHRFUJZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-2-26(37)36-11-9-35(10-12-36)22-5-3-19(4-6-22)17-32-24-7-8-25(34-33-24)38-18-21-13-20(16-31)14-23(15-21)39-27(28,29)30/h3-8,13-15H,2,9-12,17-18H2,1H3,(H,32,33).
What are the key properties of 3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile?
3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile has a molecular weight of 540.55 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[4-(4-propanoylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-yl]oxymethyl]-5-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 170204930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).