8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one

C24H25F3N4O2 — CID 167311101

IUPAC8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
SMILESCOCCN1C(=O)C(C)(C)c2cc3c(C)nnc(NCc4cccc(C(F)F)c4F)c3cc21
InChIInChI=1S/C24H25F3N4O2/c1-13-16-10-18-19(31(8-9-33-4)23(32)24(18,2)3)11-17(16)22(30-29-13)28-12-14-6-5-7-15(20(14)25)21(26)27/h5-7,10-11,21H,8-9,12H2,1-4H3,(H,28,30)
InChIKeyDBAVUJRBPCQSRA-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.90
Rot. Bonds7

About 8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one

8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one (PubChem CID 167311101) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one.

Molecular Properties

Compound Name8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
PubChem CID167311101
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
SMILESCOCCN1C(=O)C(C)(C)c2cc3c(C)nnc(NCc4cccc(C(F)F)c4F)c3cc21
InChIInChI=1S/C24H25F3N4O2/c1-13-16-10-18-19(31(8-9-33-4)23(32)24(18,2)3)11-17(16)22(30-29-13)28-12-14-6-5-7-15(20(14)25)21(26)27/h5-7,10-11,21H,8-9,12H2,1-4H3,(H,28,30)
InChIKeyDBAVUJRBPCQSRA-UHFFFAOYSA-N
XLogP4.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one?
The IUPAC name of 8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one (CID 167311101) is 8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one.
What is the SMILES notation for 8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one?
The canonical SMILES for 8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one is COCCN1C(=O)C(C)(C)c2cc3c(C)nnc(NCc4cccc(C(F)F)c4F)c3cc21.
What is the InChIKey of 8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one?
The InChIKey is DBAVUJRBPCQSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-13-16-10-18-19(31(8-9-33-4)23(32)24(18,2)3)11-17(16)22(30-29-13)28-12-14-6-5-7-15(20(14)25)21(26)27/h5-7,10-11,21H,8-9,12H2,1-4H3,(H,28,30).
What are the key properties of 8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one?
8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one has a molecular weight of 458.48 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one is sourced from PubChem (CID 167311101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).