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

C25H27F3N6O — CID 167311035

IUPAC5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc12)n(C)c(=O)n3C1CCN(C)C1
InChIInChI=1S/C25H27F3N6O/c1-13(16-6-5-7-17(22(16)26)23(27)28)29-24-19-11-21-20(10-18(19)14(2)30-31-24)33(4)25(35)34(21)15-8-9-32(3)12-15/h5-7,10-11,13,15,23H,8-9,12H2,1-4H3,(H,29,31)/t13-,15?/m1/s1
InChIKeySATFISLLWCFLFB-AFYYWNPRSA-N
MW484.53 g/mol
LogP4.72
Rot. Bonds5

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

5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one (PubChem CID 167311035) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one.

Molecular Properties

Compound Name5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one
PubChem CID167311035
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc12)n(C)c(=O)n3C1CCN(C)C1
InChIInChI=1S/C25H27F3N6O/c1-13(16-6-5-7-17(22(16)26)23(27)28)29-24-19-11-21-20(10-18(19)14(2)30-31-24)33(4)25(35)34(21)15-8-9-32(3)12-15/h5-7,10-11,13,15,23H,8-9,12H2,1-4H3,(H,29,31)/t13-,15?/m1/s1
InChIKeySATFISLLWCFLFB-AFYYWNPRSA-N
XLogP4.72
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one?
The IUPAC name of 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) is 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one.
What is the SMILES notation for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one?
The canonical SMILES for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one is Cc1nnc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc12)n(C)c(=O)n3C1CCN(C)C1.
What is the InChIKey of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one?
The InChIKey is SATFISLLWCFLFB-AFYYWNPRSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-13(16-6-5-7-17(22(16)26)23(27)28)29-24-19-11-21-20(10-18(19)14(2)30-31-24)33(4)25(35)34(21)15-8-9-32(3)12-15/h5-7,10-11,13,15,23H,8-9,12H2,1-4H3,(H,29,31)/t13-,15?/m1/s1.
What are the key properties of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one?
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one has a molecular weight of 484.53 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one is sourced from PubChem (CID 167311035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).