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

C31H30F4N6O3 — CID 68813784

IUPAC3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(CC)cc(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H29FN6O.C2HF3O2/c1-4-17-13-22(26(30)24(14-17)37-5-2)25(23-16-19-15-20(31)11-12-21(19)27(32)33-23)29-34-28(35-36(29)3)18-9-7-6-8-10-18;3-2(4,5)1(6)7/h6-16,25H,4-5,31H2,1-3H3,(H2,32,33);(H,6,7)
InChIKeyBHUXAJBMJQVMIF-UHFFFAOYSA-N
MW610.61 g/mol
LogP6.11
Rot. Bonds7

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

3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (PubChem CID 68813784) has the molecular formula C31H30F4N6O3 and a molecular weight of 610.61 g/mol. Its IUPAC name is 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
PubChem CID68813784
Molecular FormulaC31H30F4N6O3
Molecular Weight610.61 g/mol
Exact Mass610.23
IUPAC Name3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(CC)cc(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H29FN6O.C2HF3O2/c1-4-17-13-22(26(30)24(14-17)37-5-2)25(23-16-19-15-20(31)11-12-21(19)27(32)33-23)29-34-28(35-36(29)3)18-9-7-6-8-10-18;3-2(4,5)1(6)7/h6-16,25H,4-5,31H2,1-3H3,(H2,32,33);(H,6,7)
InChIKeyBHUXAJBMJQVMIF-UHFFFAOYSA-N
XLogP6.11
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.61
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (CID 68813784) is 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid is CCOc1cc(CC)cc(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c1F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is BHUXAJBMJQVMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O.C2HF3O2/c1-4-17-13-22(26(30)24(14-17)37-5-2)25(23-16-19-15-20(31)11-12-21(19)27(32)33-23)29-34-28(35-36(29)3)18-9-7-6-8-10-18;3-2(4,5)1(6)7/h6-16,25H,4-5,31H2,1-3H3,(H2,32,33);(H,6,7).
What are the key properties of 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 610.61 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68813784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).