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

C26H26F2N6O2 — CID 127041392

IUPAC4-[[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
SMILESC[C@H]1Cn2c(nnc2C(C)(C)C)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C26H26F2N6O2/c1-15-13-34-20(29-32-24(34)25(2,3)4)14-33(15)23(36)16-8-7-9-17(12-16)26(27,28)21-18-10-5-6-11-19(18)22(35)31-30-21/h5-12,15H,13-14H2,1-4H3,(H,31,35)/t15-/m0/s1
InChIKeyXPOZGODXWKHLKI-HNNXBMFYSA-N
MW492.53 g/mol
LogP4.00
Rot. Bonds3

About 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

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 (PubChem CID 127041392) has the molecular formula C26H26F2N6O2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID127041392
Molecular FormulaC26H26F2N6O2
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name4-[[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
SMILESC[C@H]1Cn2c(nnc2C(C)(C)C)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C26H26F2N6O2/c1-15-13-34-20(29-32-24(34)25(2,3)4)14-33(15)23(36)16-8-7-9-17(12-16)26(27,28)21-18-10-5-6-11-19(18)22(35)31-30-21/h5-12,15H,13-14H2,1-4H3,(H,31,35)/t15-/m0/s1
InChIKeyXPOZGODXWKHLKI-HNNXBMFYSA-N
XLogP4.00
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1Cn2c(nnc2C(C)(C)C)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 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?
The InChIKey is XPOZGODXWKHLKI-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H26F2N6O2/c1-15-13-34-20(29-32-24(34)25(2,3)4)14-33(15)23(36)16-8-7-9-17(12-16)26(27,28)21-18-10-5-6-11-19(18)22(35)31-30-21/h5-12,15H,13-14H2,1-4H3,(H,31,35)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 492.53 g/mol, XLogP of 4.00, 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-tert-butyl-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 127041392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).