1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one

C24H25F3N4O — CID 167310881

IUPAC1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cc4c(cc23)N(C)C(=O)C4(C)C)cccc1C(F)(F)F
InChIInChI=1S/C24H25F3N4O/c1-12-15(8-7-9-18(12)24(25,26)27)13(2)28-21-17-11-20-19(10-16(17)14(3)29-30-21)23(4,5)22(32)31(20)6/h7-11,13H,1-6H3,(H,28,30)/t13-/m1/s1
InChIKeyZDWXGHSLCJYFCJ-CYBMUJFWSA-N
MW442.49 g/mol
LogP5.69
Rot. Bonds3

About 1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one

1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one (PubChem CID 167310881) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is 1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one.

Molecular Properties

Compound Name1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one
PubChem CID167310881
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cc4c(cc23)N(C)C(=O)C4(C)C)cccc1C(F)(F)F
InChIInChI=1S/C24H25F3N4O/c1-12-15(8-7-9-18(12)24(25,26)27)13(2)28-21-17-11-20-19(10-16(17)14(3)29-30-21)23(4,5)22(32)31(20)6/h7-11,13H,1-6H3,(H,28,30)/t13-/m1/s1
InChIKeyZDWXGHSLCJYFCJ-CYBMUJFWSA-N
XLogP5.69
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one?
The IUPAC name of 1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one (CID 167310881) is 1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one.
What is the SMILES notation for 1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one?
The canonical SMILES for 1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one is Cc1c([C@@H](C)Nc2nnc(C)c3cc4c(cc23)N(C)C(=O)C4(C)C)cccc1C(F)(F)F.
What is the InChIKey of 1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one?
The InChIKey is ZDWXGHSLCJYFCJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-12-15(8-7-9-18(12)24(25,26)27)13(2)28-21-17-11-20-19(10-16(17)14(3)29-30-21)23(4,5)22(32)31(20)6/h7-11,13H,1-6H3,(H,28,30)/t13-/m1/s1.
What are the key properties of 1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one?
1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one has a molecular weight of 442.49 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one is sourced from PubChem (CID 167310881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).