5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one

C22H22F3N5O — CID 169194662

IUPAC5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
SMILESCCn1c(=O)n(C)c2cc3c(C)nnc(N[C@H](C)c4cccc(C(F)F)c4F)c3cc21
InChIInChI=1S/C22H22F3N5O/c1-5-30-18-10-16-15(9-17(18)29(4)22(30)31)12(3)27-28-21(16)26-11(2)13-7-6-8-14(19(13)23)20(24)25/h6-11,20H,5H2,1-4H3,(H,26,28)/t11-/m1/s1
InChIKeyIGMPSDXIMYBNSD-LLVKDONJSA-N
MW429.45 g/mol
LogP4.86
Rot. Bonds5

About 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one

5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one (PubChem CID 169194662) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one.

Molecular Properties

Compound Name5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
PubChem CID169194662
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
SMILESCCn1c(=O)n(C)c2cc3c(C)nnc(N[C@H](C)c4cccc(C(F)F)c4F)c3cc21
InChIInChI=1S/C22H22F3N5O/c1-5-30-18-10-16-15(9-17(18)29(4)22(30)31)12(3)27-28-21(16)26-11(2)13-7-6-8-14(19(13)23)20(24)25/h6-11,20H,5H2,1-4H3,(H,26,28)/t11-/m1/s1
InChIKeyIGMPSDXIMYBNSD-LLVKDONJSA-N
XLogP4.86
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane
CID 169194716
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
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
CID 169194578
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
3-[(1R)-1-[(1,8-dimethyl-2-oxo-3-propan-2-ylimidazo[4,5-g]phthalazin-5-yl)amino]ethyl]-2-methylbenzonitrile
CID 169194814
5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one
CID 169194953
3-(cyclopropylmethyl)-1,8-dimethyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-2-one
CID 169194547
2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite
CID 169194671
(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
8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[[(3R)-4-methylmorpholin-3-yl]methyl]pyrrolo[3,2-g]phthalazin-2-one
CID 167310903
3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
CID 169194943
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone
CID 162680257

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one?
The IUPAC name of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one (CID 169194662) is 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one.
What is the SMILES notation for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one?
The canonical SMILES for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one is CCn1c(=O)n(C)c2cc3c(C)nnc(N[C@H](C)c4cccc(C(F)F)c4F)c3cc21.
What is the InChIKey of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one?
The InChIKey is IGMPSDXIMYBNSD-LLVKDONJSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-5-30-18-10-16-15(9-17(18)29(4)22(30)31)12(3)27-28-21(16)26-11(2)13-7-6-8-14(19(13)23)20(24)25/h6-11,20H,5H2,1-4H3,(H,26,28)/t11-/m1/s1.
What are the key properties of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one?
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one has a molecular weight of 429.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one is sourced from PubChem (CID 169194662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).