N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide

C23H25F3N4O2 — CID 91417102

IUPACN-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide
SMILESO=C(NCCN1CC1)c1ccc(C2CCC(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)18-4-2-1-3-17(18)21(31)16-7-5-15(6-8-16)19-9-10-20(29-28-19)22(32)27-11-12-30-13-14-30/h1-4,9-10,15-16H,5-8,11-14H2,(H,27,32)
InChIKeyAWGVAYPONKCVRW-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.70
Rot. Bonds7

About N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide

N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide (PubChem CID 91417102) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide
PubChem CID91417102
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC NameN-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide
SMILESO=C(NCCN1CC1)c1ccc(C2CCC(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)18-4-2-1-3-17(18)21(31)16-7-5-15(6-8-16)19-9-10-20(29-28-19)22(32)27-11-12-30-13-14-30/h1-4,9-10,15-16H,5-8,11-14H2,(H,27,32)
InChIKeyAWGVAYPONKCVRW-UHFFFAOYSA-N
XLogP3.70
TPSA74.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-heptyl-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide
CID 69397935
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101
N-cyclopropyl-5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxamide
CID 69397632
methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride
CID 71782884
6-[4-[2-(trifluoromethyl)benzoyl]piperidin-1-yl]pyridazine-3-carboxylic acid
CID 67172316
6-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]pyridazine-3-carboxamide
CID 113200165
N-(3-methylbutyl)-6-[3-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]pyridazine-3-carboxamide
CID 67172311
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)benzamide
CID 42266376
N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
CID 91180816
cyclobutyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724140
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)benzamide
CID 20933690
N-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 119446542

Frequently Asked Questions

What is the IUPAC name of N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide?
The IUPAC name of N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide (CID 91417102) is N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide is O=C(NCCN1CC1)c1ccc(C2CCC(C(=O)c3ccccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide?
The InChIKey is AWGVAYPONKCVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c24-23(25,26)18-4-2-1-3-17(18)21(31)16-7-5-15(6-8-16)19-9-10-20(29-28-19)22(32)27-11-12-30-13-14-30/h1-4,9-10,15-16H,5-8,11-14H2,(H,27,32).
What are the key properties of N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide?
N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide has a molecular weight of 446.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide is sourced from PubChem (CID 91417102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).