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

C25H24F2N6O2 — CID 127041390

IUPAC4-[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
SMILESCC(C)c1nnc2n1C[C@H](C)N(C(=O)c1cccc(C(F)(F)c3n[nH]c(=O)c4ccccc34)c1)C2
InChIInChI=1S/C25H24F2N6O2/c1-14(2)22-30-28-20-13-32(15(3)12-33(20)22)24(35)16-7-6-8-17(11-16)25(26,27)21-18-9-4-5-10-19(18)23(34)31-29-21/h4-11,14-15H,12-13H2,1-3H3,(H,31,34)/t15-/m0/s1
InChIKeyYXXLWOCQYWVSHE-HNNXBMFYSA-N
MW478.50 g/mol
LogP3.82
Rot. Bonds4

About 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

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 (PubChem CID 127041390) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID127041390
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name4-[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
SMILESCC(C)c1nnc2n1C[C@H](C)N(C(=O)c1cccc(C(F)(F)c3n[nH]c(=O)c4ccccc34)c1)C2
InChIInChI=1S/C25H24F2N6O2/c1-14(2)22-30-28-20-13-32(15(3)12-33(20)22)24(35)16-7-6-8-17(11-16)25(26,27)21-18-9-4-5-10-19(18)23(34)31-29-21/h4-11,14-15H,12-13H2,1-3H3,(H,31,34)/t15-/m0/s1
InChIKeyYXXLWOCQYWVSHE-HNNXBMFYSA-N
XLogP3.82
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nnc2n1C[C@H](C)N(C(=O)c1cccc(C(F)(F)c3n[nH]c(=O)c4ccccc34)c1)C2.
What is the InChIKey of 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?
The InChIKey is YXXLWOCQYWVSHE-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-14(2)22-30-28-20-13-32(15(3)12-33(20)22)24(35)16-7-6-8-17(11-16)25(26,27)21-18-9-4-5-10-19(18)23(34)31-29-21/h4-11,14-15H,12-13H2,1-3H3,(H,31,34)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.50 g/mol, XLogP of 3.82, 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)-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 is sourced from PubChem (CID 127041390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).