[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone

C24H26F5N3O — CID 118056963

IUPAC[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCC1(C)[C@@H](c2cnnc(-c3c(F)cccc3F)c2)CC[C@]1(C)C(=O)N1CCCC1C(F)(F)F
InChIInChI=1S/C24H26F5N3O/c1-22(2)15(14-12-18(31-30-13-14)20-16(25)6-4-7-17(20)26)9-10-23(22,3)21(33)32-11-5-8-19(32)24(27,28)29/h4,6-7,12-13,15,19H,5,8-11H2,1-3H3/t15-,19?,23-/m1/s1
InChIKeyQWVKQABXXOPQRW-FBYRYKQJSA-N
MW467.48 g/mol
LogP5.89
Rot. Bonds3

About [(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone

[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 118056963) has the molecular formula C24H26F5N3O and a molecular weight of 467.48 g/mol. Its IUPAC name is [(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID118056963
Molecular FormulaC24H26F5N3O
Molecular Weight467.48 g/mol
Exact Mass467.20
IUPAC Name[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCC1(C)[C@@H](c2cnnc(-c3c(F)cccc3F)c2)CC[C@]1(C)C(=O)N1CCCC1C(F)(F)F
InChIInChI=1S/C24H26F5N3O/c1-22(2)15(14-12-18(31-30-13-14)20-16(25)6-4-7-17(20)26)9-10-23(22,3)21(33)32-11-5-8-19(32)24(27,28)29/h4,6-7,12-13,15,19H,5,8-11H2,1-3H3/t15-,19?,23-/m1/s1
InChIKeyQWVKQABXXOPQRW-FBYRYKQJSA-N
XLogP5.89
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone
CID 118056917
azetidin-1-yl-[(8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 134545402
(2,8-dimethylquinolin-4-yl)-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 96575693
(3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 138016799
[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 118044528
(3,3-difluoroazetidin-1-yl)-[5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 123616324
(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide
CID 134262412
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate
CID 134262392
2-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 146082137
2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid
CID 134262423
1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one
CID 134545460

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 118056963) is [(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone is CC1(C)[C@@H](c2cnnc(-c3c(F)cccc3F)c2)CC[C@]1(C)C(=O)N1CCCC1C(F)(F)F.
What is the InChIKey of [(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QWVKQABXXOPQRW-FBYRYKQJSA-N. The full InChI is InChI=1S/C24H26F5N3O/c1-22(2)15(14-12-18(31-30-13-14)20-16(25)6-4-7-17(20)26)9-10-23(22,3)21(33)32-11-5-8-19(32)24(27,28)29/h4,6-7,12-13,15,19H,5,8-11H2,1-3H3/t15-,19?,23-/m1/s1.
What are the key properties of [(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 467.48 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118056963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).