3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid

C30H26F4N6O4 — CID 68813237

IUPAC3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccc4c(c3)OCO4)nn2C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H25FN6O2.C2HF3O2/c1-3-15-4-8-21(29)20(10-15)25(22-12-17-11-18(30)6-7-19(17)26(31)32-22)28-33-27(34-35(28)2)16-5-9-23-24(13-16)37-14-36-23;3-2(4,5)1(6)7/h4-13,25H,3,14,30H2,1-2H3,(H2,31,32);(H,6,7)
InChIKeyCRGGZYYDBQEVIV-UHFFFAOYSA-N
MW610.57 g/mol
LogP5.44
Rot. Bonds5

About 3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid

3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (PubChem CID 68813237) has the molecular formula C30H26F4N6O4 and a molecular weight of 610.57 g/mol. Its IUPAC name is 3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
PubChem CID68813237
Molecular FormulaC30H26F4N6O4
Molecular Weight610.57 g/mol
Exact Mass610.20
IUPAC Name3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccc4c(c3)OCO4)nn2C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H25FN6O2.C2HF3O2/c1-3-15-4-8-21(29)20(10-15)25(22-12-17-11-18(30)6-7-19(17)26(31)32-22)28-33-27(34-35(28)2)16-5-9-23-24(13-16)37-14-36-23;3-2(4,5)1(6)7/h4-13,25H,3,14,30H2,1-2H3,(H2,31,32);(H,6,7)
InChIKeyCRGGZYYDBQEVIV-UHFFFAOYSA-N
XLogP5.44
TPSA151.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (CID 68813237) is 3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid is CCc1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccc4c(c3)OCO4)nn2C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is CRGGZYYDBQEVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2.C2HF3O2/c1-3-15-4-8-21(29)20(10-15)25(22-12-17-11-18(30)6-7-19(17)26(31)32-22)28-33-27(34-35(28)2)16-5-9-23-24(13-16)37-14-36-23;3-2(4,5)1(6)7/h4-13,25H,3,14,30H2,1-2H3,(H2,31,32);(H,6,7).
What are the key properties of 3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 610.57 g/mol, XLogP of 5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzodioxol-5-yl)-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68813237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).