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2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C23H22F3N7O — CID 59540610

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCn5c(nnc5C(F)(F)F)C4)c3)nc12
InChIInChI=1S/C23H22F3N7O/c1-22(2,3)19(34)15-10-27-20-18(15)29-16(11-28-20)13-5-4-6-14(9-13)32-7-8-33-17(12-32)30-31-21(33)23(24,25)26/h4-6,9-11H,7-8,12H2,1-3H3,(H,27,28)
InChIKeyHRQFONBELYKEPB-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.48
Rot. Bonds3

About 2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 59540610) has the molecular formula C23H22F3N7O and a molecular weight of 469.47 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
PubChem CID59540610
Molecular FormulaC23H22F3N7O
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCn5c(nnc5C(F)(F)F)C4)c3)nc12
InChIInChI=1S/C23H22F3N7O/c1-22(2,3)19(34)15-10-27-20-18(15)29-16(11-28-20)13-5-4-6-14(9-13)32-7-8-33-17(12-32)30-31-21(33)23(24,25)26/h4-6,9-11H,7-8,12H2,1-3H3,(H,27,28)
InChIKeyHRQFONBELYKEPB-UHFFFAOYSA-N
XLogP4.48
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 59540610) is 2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCn5c(nnc5C(F)(F)F)C4)c3)nc12.
What is the InChIKey of 2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The InChIKey is HRQFONBELYKEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O/c1-22(2,3)19(34)15-10-27-20-18(15)29-16(11-28-20)13-5-4-6-14(9-13)32-7-8-33-17(12-32)30-31-21(33)23(24,25)26/h4-6,9-11H,7-8,12H2,1-3H3,(H,27,28).
What are the key properties of 2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 469.47 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 59540610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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