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

C26H24F2N6O2 — CID 127041391

IUPAC4-[[3-[(6S)-3-cyclobutyl-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(nnc2C2CCC2)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C26H24F2N6O2/c1-15-13-34-21(29-31-23(34)16-6-4-7-16)14-33(15)25(36)17-8-5-9-18(12-17)26(27,28)22-19-10-2-3-11-20(19)24(35)32-30-22/h2-3,5,8-12,15-16H,4,6-7,13-14H2,1H3,(H,32,35)/t15-/m0/s1
InChIKeyJSKAMAPIYOMNES-HNNXBMFYSA-N
MW490.51 g/mol
LogP3.97
Rot. Bonds4

About 4-[[3-[(6S)-3-cyclobutyl-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-cyclobutyl-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one (PubChem CID 127041391) has the molecular formula C26H24F2N6O2 and a molecular weight of 490.51 g/mol. Its IUPAC name is 4-[[3-[(6S)-3-cyclobutyl-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-cyclobutyl-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one
PubChem CID127041391
Molecular FormulaC26H24F2N6O2
Molecular Weight490.51 g/mol
Exact Mass490.19
IUPAC Name4-[[3-[(6S)-3-cyclobutyl-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(nnc2C2CCC2)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C26H24F2N6O2/c1-15-13-34-21(29-31-23(34)16-6-4-7-16)14-33(15)25(36)17-8-5-9-18(12-17)26(27,28)22-19-10-2-3-11-20(19)24(35)32-30-22/h2-3,5,8-12,15-16H,4,6-7,13-14H2,1H3,(H,32,35)/t15-/m0/s1
InChIKeyJSKAMAPIYOMNES-HNNXBMFYSA-N
XLogP3.97
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Simmiparib
CID 72736758
Fuzuloparib
CID 56649297
4-[bis(Fluoranyl)-[3-[[(6~{s})-6-Methyl-3-(Trifluoromethyl)-6,8-Dihydro-5~{h}-[1,2,4]triazolo[4,3-A]pyrazin-7-Yl]carbonyl]phenyl]methyl]-2~{h}-Phthalazin-1-One
CID 118704909
AZ0108
CID 122423373
4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluoro-phenyl]methyl]-2H-phthalazin-1-one
CID 56832688
4-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56832630
4-[[3-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 141420190
4-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 123131677
4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 127038093
4-[difluoro-[3-[(6S)-6-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 127041390
4-[[3-[(6S)-3-tert-butyl-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one
CID 127041392
4-[difluoro-[3-[(6S)-3-(2-fluoropropan-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 127041393

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(6S)-3-cyclobutyl-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-cyclobutyl-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one (CID 127041391) is 4-[[3-[(6S)-3-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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(nnc2C2CCC2)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 4-[[3-[(6S)-3-cyclobutyl-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 JSKAMAPIYOMNES-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24F2N6O2/c1-15-13-34-21(29-31-23(34)16-6-4-7-16)14-33(15)25(36)17-8-5-9-18(12-17)26(27,28)22-19-10-2-3-11-20(19)24(35)32-30-22/h2-3,5,8-12,15-16H,4,6-7,13-14H2,1H3,(H,32,35)/t15-/m0/s1.
What are the key properties of 4-[[3-[(6S)-3-cyclobutyl-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-cyclobutyl-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 490.51 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(6S)-3-cyclobutyl-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 127041391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).