(3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone

C22H24F3N3O — CID 118056917

IUPAC(3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone
SMILESCC1(C)[C@H](c2cnnc(-c3ccccc3F)c2)CC[C@@]1(C)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C22H24F3N3O/c1-20(2)16(8-9-21(20,3)19(29)28-12-22(24,25)13-28)14-10-18(27-26-11-14)15-6-4-5-7-17(15)23/h4-7,10-11,16H,8-9,12-13H2,1-3H3/t16-,21-/m0/s1
InChIKeyRWFBIVWVCJPFDB-KKSFZXQISA-N
MW403.45 g/mol
LogP4.67
Rot. Bonds3

About (3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone

(3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone (PubChem CID 118056917) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone
PubChem CID118056917
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone
SMILESCC1(C)[C@H](c2cnnc(-c3ccccc3F)c2)CC[C@@]1(C)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C22H24F3N3O/c1-20(2)16(8-9-21(20,3)19(29)28-12-22(24,25)13-28)14-10-18(27-26-11-14)15-6-4-5-7-17(15)23/h4-7,10-11,16H,8-9,12-13H2,1-3H3/t16-,21-/m0/s1
InChIKeyRWFBIVWVCJPFDB-KKSFZXQISA-N
XLogP4.67
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 118044731
(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 134545734
[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 118056963
(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
(8S)-5-(2-fluorophenyl)-11,11-dimethyl-N-(2-methylpropyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 134545770
5-chloro-3-(2-fluorophenyl)pyridazine
CID 117107044
6-(2-fluorophenyl)pyridazin-4-amine
CID 117127151
methyl (8R,10R)-5-(2-fluorophenyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylate
CID 118044848
N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid
CID 123526075
6-[(1S,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide
CID 135287904
(1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane
CID 158271041
ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 110234225

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone (CID 118056917) is (3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone is CC1(C)[C@H](c2cnnc(-c3ccccc3F)c2)CC[C@@]1(C)C(=O)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone?
The InChIKey is RWFBIVWVCJPFDB-KKSFZXQISA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-20(2)16(8-9-21(20,3)19(29)28-12-22(24,25)13-28)14-10-18(27-26-11-14)15-6-4-5-7-17(15)23/h4-7,10-11,16H,8-9,12-13H2,1-3H3/t16-,21-/m0/s1.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone?
(3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone has a molecular weight of 403.45 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[(1R,3R)-3-[6-(2-fluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methanone is sourced from PubChem (CID 118056917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).