6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid

C32H29F3N6O3 — CID 140507562

IUPAC6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccccc3)nn2C)cc2c(C)coc12.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28N6O.C2HF3O2/c1-4-19-14-22(16-25-18(2)17-37-27(19)25)26(30-34-29(35-36(30)3)20-8-6-5-7-9-20)33-23-10-11-24-21(15-23)12-13-32-28(24)31;3-2(4,5)1(6)7/h5-17,26,33H,4H2,1-3H3,(H2,31,32);(H,6,7)
InChIKeyYLMSZPHJVHOCTN-UHFFFAOYSA-N
MW602.62 g/mol
LogP7.06
Rot. Bonds6

About 6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid

6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (PubChem CID 140507562) has the molecular formula C32H29F3N6O3 and a molecular weight of 602.62 g/mol. Its IUPAC name is 6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
PubChem CID140507562
Molecular FormulaC32H29F3N6O3
Molecular Weight602.62 g/mol
Exact Mass602.23
IUPAC Name6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccccc3)nn2C)cc2c(C)coc12.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28N6O.C2HF3O2/c1-4-19-14-22(16-25-18(2)17-37-27(19)25)26(30-34-29(35-36(30)3)20-8-6-5-7-9-20)33-23-10-11-24-21(15-23)12-13-32-28(24)31;3-2(4,5)1(6)7/h5-17,26,33H,4H2,1-3H3,(H2,31,32);(H,6,7)
InChIKeyYLMSZPHJVHOCTN-UHFFFAOYSA-N
XLogP7.06
TPSA132.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (CID 140507562) is 6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(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 6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid is CCc1cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccccc3)nn2C)cc2c(C)coc12.O=C(O)C(F)(F)F.
What is the InChIKey of 6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is YLMSZPHJVHOCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O.C2HF3O2/c1-4-19-14-22(16-25-18(2)17-37-27(19)25)26(30-34-29(35-36(30)3)20-8-6-5-7-9-20)33-23-10-11-24-21(15-23)12-13-32-28(24)31;3-2(4,5)1(6)7/h5-17,26,33H,4H2,1-3H3,(H2,31,32);(H,6,7).
What are the key properties of 6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(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 602.62 g/mol, XLogP of 7.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(7-ethyl-3-methyl-1-benzofuran-5-yl)-(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 140507562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).