5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane

C25H30F3N5O — CID 169194716

IUPAC5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane
SMILESCC.CCC(F)(F)c1cccc(C(C)Nc2nnc(C)c3cc4c(cc23)n(C)c(=O)n4C)c1F
InChIInChI=1S/C23H24F3N5O.C2H6/c1-6-23(25,26)17-9-7-8-14(20(17)24)12(2)27-21-16-11-19-18(30(4)22(32)31(19)5)10-15(16)13(3)28-29-21;1-2/h7-12H,6H2,1-5H3,(H,27,29);1-2H3
InChIKeyBBFPTCRSFPQRCE-UHFFFAOYSA-N
MW473.54 g/mol
LogP5.97
Rot. Bonds5

About 5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane

5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane (PubChem CID 169194716) has the molecular formula C25H30F3N5O and a molecular weight of 473.54 g/mol. Its IUPAC name is 5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane.

Molecular Properties

Compound Name5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane
PubChem CID169194716
Molecular FormulaC25H30F3N5O
Molecular Weight473.54 g/mol
Exact Mass473.24
IUPAC Name5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane
SMILESCC.CCC(F)(F)c1cccc(C(C)Nc2nnc(C)c3cc4c(cc23)n(C)c(=O)n4C)c1F
InChIInChI=1S/C23H24F3N5O.C2H6/c1-6-23(25,26)17-9-7-8-14(20(17)24)12(2)27-21-16-11-19-18(30(4)22(32)31(19)5)10-15(16)13(3)28-29-21;1-2/h7-12H,6H2,1-5H3,(H,27,29);1-2H3
InChIKeyBBFPTCRSFPQRCE-UHFFFAOYSA-N
XLogP5.97
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
CID 169194662
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
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 167310852
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-(methoxymethyl)-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194866
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
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one
CID 156548291
5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one
CID 169194953
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
CID 169194551
1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one
CID 167310881
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-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one
CID 169194533

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane?
The IUPAC name of 5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane (CID 169194716) is 5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane.
What is the SMILES notation for 5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane?
The canonical SMILES for 5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane is CC.CCC(F)(F)c1cccc(C(C)Nc2nnc(C)c3cc4c(cc23)n(C)c(=O)n4C)c1F.
What is the InChIKey of 5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane?
The InChIKey is BBFPTCRSFPQRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O.C2H6/c1-6-23(25,26)17-9-7-8-14(20(17)24)12(2)27-21-16-11-19-18(30(4)22(32)31(19)5)10-15(16)13(3)28-29-21;1-2/h7-12H,6H2,1-5H3,(H,27,29);1-2H3.
What are the key properties of 5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane?
5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane has a molecular weight of 473.54 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane is sourced from PubChem (CID 169194716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).