1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid

C27H26F4N6O4 — CID 171932917

IUPAC1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1nnc2n1CCN(C(=O)c1cc(Cn3ncc(=O)c4ccccc43)ccc1F)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25FN6O2.C2HF3O2/c1-25(2,3)24-29-28-22-15-30(10-11-31(22)24)23(34)18-12-16(8-9-19(18)26)14-32-20-7-5-4-6-17(20)21(33)13-27-32;3-2(4,5)1(6)7/h4-9,12-13H,10-11,14-15H2,1-3H3;(H,6,7)
InChIKeyOSIPBOMENIPAMB-UHFFFAOYSA-N
MW574.54 g/mol
LogP3.76
Rot. Bonds3

About 1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid

1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 171932917) has the molecular formula C27H26F4N6O4 and a molecular weight of 574.54 g/mol. Its IUPAC name is 1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID171932917
Molecular FormulaC27H26F4N6O4
Molecular Weight574.54 g/mol
Exact Mass574.20
IUPAC Name1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1nnc2n1CCN(C(=O)c1cc(Cn3ncc(=O)c4ccccc43)ccc1F)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25FN6O2.C2HF3O2/c1-25(2,3)24-29-28-22-15-30(10-11-31(22)24)23(34)18-12-16(8-9-19(18)26)14-32-20-7-5-4-6-17(20)21(33)13-27-32;3-2(4,5)1(6)7/h4-9,12-13H,10-11,14-15H2,1-3H3;(H,6,7)
InChIKeyOSIPBOMENIPAMB-UHFFFAOYSA-N
XLogP3.76
TPSA123.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid (CID 171932917) is 1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid is CC(C)(C)c1nnc2n1CCN(C(=O)c1cc(Cn3ncc(=O)c4ccccc43)ccc1F)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is OSIPBOMENIPAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2.C2HF3O2/c1-25(2,3)24-29-28-22-15-30(10-11-31(22)24)23(34)18-12-16(8-9-19(18)26)14-32-20-7-5-4-6-17(20)21(33)13-27-32;3-2(4,5)1(6)7/h4-9,12-13H,10-11,14-15H2,1-3H3;(H,6,7).
What are the key properties of 1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid?
1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 574.54 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).