8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one

C24H26F2N4O — CID 169194859

IUPAC8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(C)(F)F)c2)c2cc3c(cc12)C(C)(C)C(=O)N3C
InChIInChI=1S/C24H26F2N4O/c1-13(15-8-7-9-16(10-15)24(5,25)26)27-21-18-12-20-19(11-17(18)14(2)28-29-21)23(3,4)22(31)30(20)6/h7-13H,1-6H3,(H,27,29)/t13-/m1/s1
InChIKeyVZLHYUPDEVDINE-CYBMUJFWSA-N
MW424.50 g/mol
LogP5.48
Rot. Bonds4

About 8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one

8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one (PubChem CID 169194859) has the molecular formula C24H26F2N4O and a molecular weight of 424.50 g/mol. Its IUPAC name is 8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one.

Molecular Properties

Compound Name8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
PubChem CID169194859
Molecular FormulaC24H26F2N4O
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(C)(F)F)c2)c2cc3c(cc12)C(C)(C)C(=O)N3C
InChIInChI=1S/C24H26F2N4O/c1-13(15-8-7-9-16(10-15)24(5,25)26)27-21-18-12-20-19(11-17(18)14(2)28-29-21)23(3,4)22(31)30(20)6/h7-13H,1-6H3,(H,27,29)/t13-/m1/s1
InChIKeyVZLHYUPDEVDINE-CYBMUJFWSA-N
XLogP5.48
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194772
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194833
8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one
CID 169194697
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one
CID 169194911
8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one
CID 169194694
1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one
CID 167310881
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
3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine
CID 169194932
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
8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one
CID 169194724
1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one
CID 168985278
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194923

Frequently Asked Questions

What is the IUPAC name of 8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one?
The IUPAC name of 8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one (CID 169194859) is 8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one.
What is the SMILES notation for 8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one?
The canonical SMILES for 8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one is Cc1nnc(N[C@H](C)c2cccc(C(C)(F)F)c2)c2cc3c(cc12)C(C)(C)C(=O)N3C.
What is the InChIKey of 8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one?
The InChIKey is VZLHYUPDEVDINE-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H26F2N4O/c1-13(15-8-7-9-16(10-15)24(5,25)26)27-21-18-12-20-19(11-17(18)14(2)28-29-21)23(3,4)22(31)30(20)6/h7-13H,1-6H3,(H,27,29)/t13-/m1/s1.
What are the key properties of 8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one?
8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one has a molecular weight of 424.50 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one is sourced from PubChem (CID 169194859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).