[5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C30H36F3N7O3 — CID 91400789

IUPAC[5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nnc(N2CCN(C3=NCC(C(=O)N4CCC5(CC4)OCCO5)N=C3)C(C)C2)c1C
InChIInChI=1S/C30H36F3N7O3/c1-19-18-39(27-21(3)20(2)26(36-37-27)22-4-6-23(7-5-22)30(31,32)33)12-13-40(19)25-17-34-24(16-35-25)28(41)38-10-8-29(9-11-38)42-14-15-43-29/h4-7,17,19,24H,8-16,18H2,1-3H3
InChIKeyZQJUKJYAZRVTSL-UHFFFAOYSA-N
MW599.66 g/mol
LogP3.51
Rot. Bonds3

About [5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 91400789) has the molecular formula C30H36F3N7O3 and a molecular weight of 599.66 g/mol. Its IUPAC name is [5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID91400789
Molecular FormulaC30H36F3N7O3
Molecular Weight599.66 g/mol
Exact Mass599.28
IUPAC Name[5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nnc(N2CCN(C3=NCC(C(=O)N4CCC5(CC4)OCCO5)N=C3)C(C)C2)c1C
InChIInChI=1S/C30H36F3N7O3/c1-19-18-39(27-21(3)20(2)26(36-37-27)22-4-6-23(7-5-22)30(31,32)33)12-13-40(19)25-17-34-24(16-35-25)28(41)38-10-8-29(9-11-38)42-14-15-43-29/h4-7,17,19,24H,8-16,18H2,1-3H3
InChIKeyZQJUKJYAZRVTSL-UHFFFAOYSA-N
XLogP3.51
TPSA95.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.66
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone with MolForge

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Related Compounds

2-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 59191657
2-[5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 59191552
(4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone
CID 68749740
2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 70929015
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
CID 46326774
6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6464838
2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride
CID 158374949
2-[5-[4-[6-[difluoro(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 72539347
4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine
CID 70918869
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
CID 46472494
N-[1-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46203702
1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
CID 72539440

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 91400789) is [5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is Cc1c(-c2ccc(C(F)(F)F)cc2)nnc(N2CCN(C3=NCC(C(=O)N4CCC5(CC4)OCCO5)N=C3)C(C)C2)c1C.
What is the InChIKey of [5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is ZQJUKJYAZRVTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O3/c1-19-18-39(27-21(3)20(2)26(36-37-27)22-4-6-23(7-5-22)30(31,32)33)12-13-40(19)25-17-34-24(16-35-25)28(41)38-10-8-29(9-11-38)42-14-15-43-29/h4-7,17,19,24H,8-16,18H2,1-3H3.
What are the key properties of [5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 599.66 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 91400789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).