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

C25H23F3N6O2 — CID 127041393

IUPAC4-[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
SMILESC[C@H]1Cn2c(nnc2C(C)(C)F)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C25H23F3N6O2/c1-14-12-34-19(29-32-23(34)24(2,3)26)13-33(14)22(36)15-7-6-8-16(11-15)25(27,28)20-17-9-4-5-10-18(17)21(35)31-30-20/h4-11,14H,12-13H2,1-3H3,(H,31,35)/t14-/m0/s1
InChIKeyLUUPVIXCENECMT-AWEZNQCLSA-N
MW496.49 g/mol
LogP3.90
Rot. Bonds4

About 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

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 (PubChem CID 127041393) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID127041393
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name4-[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
SMILESC[C@H]1Cn2c(nnc2C(C)(C)F)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C25H23F3N6O2/c1-14-12-34-19(29-32-23(34)24(2,3)26)13-33(14)22(36)15-7-6-8-16(11-15)25(27,28)20-17-9-4-5-10-18(17)21(35)31-30-20/h4-11,14H,12-13H2,1-3H3,(H,31,35)/t14-/m0/s1
InChIKeyLUUPVIXCENECMT-AWEZNQCLSA-N
XLogP3.90
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1Cn2c(nnc2C(C)(C)F)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 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?
The InChIKey is LUUPVIXCENECMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-14-12-34-19(29-32-23(34)24(2,3)26)13-33(14)22(36)15-7-6-8-16(11-15)25(27,28)20-17-9-4-5-10-18(17)21(35)31-30-20/h4-11,14H,12-13H2,1-3H3,(H,31,35)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.49 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127041393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).