4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one

C22H17BrF2N6O2 — CID 134148076

IUPAC4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one
SMILESC[C@H]1Cn2c(Br)nnc2CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C22H17BrF2N6O2/c1-12-10-31-17(26-29-21(31)23)11-30(12)20(33)13-5-4-6-14(9-13)22(24,25)18-15-7-2-3-8-16(15)19(32)28-27-18/h2-9,12H,10-11H2,1H3,(H,28,32)/t12-/m0/s1
InChIKeyHHWSEHDHVULYDY-LBPRGKRZSA-N
MW515.32 g/mol
LogP3.46
Rot. Bonds3

About 4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one

4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one (PubChem CID 134148076) has the molecular formula C22H17BrF2N6O2 and a molecular weight of 515.32 g/mol. Its IUPAC name is 4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one
PubChem CID134148076
Molecular FormulaC22H17BrF2N6O2
Molecular Weight515.32 g/mol
Exact Mass514.06
IUPAC Name4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one
SMILESC[C@H]1Cn2c(Br)nnc2CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C22H17BrF2N6O2/c1-12-10-31-17(26-29-21(31)23)11-30(12)20(33)13-5-4-6-14(9-13)22(24,25)18-15-7-2-3-8-16(15)19(32)28-27-18/h2-9,12H,10-11H2,1H3,(H,28,32)/t12-/m0/s1
InChIKeyHHWSEHDHVULYDY-LBPRGKRZSA-N
XLogP3.46
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-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 4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one (CID 134148076) is 4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one is C[C@H]1Cn2c(Br)nnc2CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one?
The InChIKey is HHWSEHDHVULYDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H17BrF2N6O2/c1-12-10-31-17(26-29-21(31)23)11-30(12)20(33)13-5-4-6-14(9-13)22(24,25)18-15-7-2-3-8-16(15)19(32)28-27-18/h2-9,12H,10-11H2,1H3,(H,28,32)/t12-/m0/s1.
What are the key properties of 4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one?
4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one has a molecular weight of 515.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(6S)-3-bromo-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 134148076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).