1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone

C24H25F3N4O3 — CID 162680257

IUPAC1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone
SMILESCOc1cc2c(C)nnc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1OC1CN(C(C)=O)C1
InChIInChI=1S/C24H25F3N4O3/c1-12(16-6-5-7-17(22(16)25)23(26)27)28-24-19-9-21(34-15-10-31(11-15)14(3)32)20(33-4)8-18(19)13(2)29-30-24/h5-9,12,15,23H,10-11H2,1-4H3,(H,28,30)/t12-/m1/s1
InChIKeyQQGAOJYIKCGWFE-GFCCVEGCSA-N
MW474.48 g/mol
LogP4.81
Rot. Bonds7

About 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone

1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone (PubChem CID 162680257) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone
PubChem CID162680257
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Name1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone
SMILESCOc1cc2c(C)nnc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1OC1CN(C(C)=O)C1
InChIInChI=1S/C24H25F3N4O3/c1-12(16-6-5-7-17(22(16)25)23(26)27)28-24-19-9-21(34-15-10-31(11-15)14(3)32)20(33-4)8-18(19)13(2)29-30-24/h5-9,12,15,23H,10-11H2,1-4H3,(H,28,30)/t12-/m1/s1
InChIKeyQQGAOJYIKCGWFE-GFCCVEGCSA-N
XLogP4.81
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 162680250
6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one
CID 170700202
1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone
CID 167435289
1-[3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydrofuro[3,2-h]quinazolin-6-yl]oxy]azetidin-1-yl]ethanone
CID 162383571
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one
CID 167311035
cyclopropyl-[3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]azetidin-1-yl]methanone
CID 162383573
3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methoxy-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170113731
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
CID 169194662
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175446679
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone
CID 170555763
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550519
8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one
CID 167310901

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone (CID 162680257) is 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone is COc1cc2c(C)nnc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1OC1CN(C(C)=O)C1.
What is the InChIKey of 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone?
The InChIKey is QQGAOJYIKCGWFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c1-12(16-6-5-7-17(22(16)25)23(26)27)28-24-19-9-21(34-15-10-31(11-15)14(3)32)20(33-4)8-18(19)13(2)29-30-24/h5-9,12,15,23H,10-11H2,1-4H3,(H,28,30)/t12-/m1/s1.
What are the key properties of 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone?
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone has a molecular weight of 474.48 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone is sourced from PubChem (CID 162680257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).