(8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C26H28F3N5O — CID 156527293

IUPAC(8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN5C(=O)CC[C@@H]5C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C26H28F3N5O/c1-15-20(5-4-6-23(15)26(27,28)29)16(2)30-25-22-13-18(7-9-21(22)17(3)31-32-25)33-11-12-34-19(14-33)8-10-24(34)35/h4-7,9,13,16,19H,8,10-12,14H2,1-3H3,(H,30,32)/t16-,19-/m1/s1
InChIKeyQNKSDCOOHVLGKR-VQIMIIECSA-N
MW483.54 g/mol
LogP5.25
Rot. Bonds4

About (8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

(8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 156527293) has the molecular formula C26H28F3N5O and a molecular weight of 483.54 g/mol. Its IUPAC name is (8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name(8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID156527293
Molecular FormulaC26H28F3N5O
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name(8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN5C(=O)CC[C@@H]5C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C26H28F3N5O/c1-15-20(5-4-6-23(15)26(27,28)29)16(2)30-25-22-13-18(7-9-21(22)17(3)31-32-25)33-11-12-34-19(14-33)8-10-24(34)35/h4-7,9,13,16,19H,8,10-12,14H2,1-3H3,(H,30,32)/t16-,19-/m1/s1
InChIKeyQNKSDCOOHVLGKR-VQIMIIECSA-N
XLogP5.25
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of (8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 156527293) is (8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for (8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for (8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN5C(=O)CC[C@@H]5C4)cc23)cccc1C(F)(F)F.
What is the InChIKey of (8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is QNKSDCOOHVLGKR-VQIMIIECSA-N. The full InChI is InChI=1S/C26H28F3N5O/c1-15-20(5-4-6-23(15)26(27,28)29)16(2)30-25-22-13-18(7-9-21(22)17(3)31-32-25)33-11-12-34-19(14-33)8-10-24(34)35/h4-7,9,13,16,19H,8,10-12,14H2,1-3H3,(H,30,32)/t16-,19-/m1/s1.
What are the key properties of (8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
(8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 483.54 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 156527293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).