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

C36H32F4N6O3 — CID 140507572

IUPAC6-N-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(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)c(F)cc1OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H31FN6O.C2HF3O2/c1-3-23-19-28(29(35)20-30(23)42-21-22-10-6-4-7-11-22)31(34-39-33(40-41(34)2)24-12-8-5-9-13-24)38-26-14-15-27-25(18-26)16-17-37-32(27)36;3-2(4,5)1(6)7/h4-20,31,38H,3,21H2,1-2H3,(H2,36,37);(H,6,7)
InChIKeyJTFWQVLVEMWTFZ-UHFFFAOYSA-N
MW672.68 g/mol
LogP7.73
Rot. Bonds9

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

6-N-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (PubChem CID 140507572) has the molecular formula C36H32F4N6O3 and a molecular weight of 672.68 g/mol. Its IUPAC name is 6-N-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(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-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
PubChem CID140507572
Molecular FormulaC36H32F4N6O3
Molecular Weight672.68 g/mol
Exact Mass672.25
IUPAC Name6-N-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(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)c(F)cc1OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H31FN6O.C2HF3O2/c1-3-23-19-28(29(35)20-30(23)42-21-22-10-6-4-7-11-22)31(34-39-33(40-41(34)2)24-12-8-5-9-13-24)38-26-14-15-27-25(18-26)16-17-37-32(27)36;3-2(4,5)1(6)7/h4-20,31,38H,3,21H2,1-2H3,(H2,36,37);(H,6,7)
InChIKeyJTFWQVLVEMWTFZ-UHFFFAOYSA-N
XLogP7.73
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.68
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-N-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(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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Related Compounds

6-N-[(4-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 140507567
6-N-[(4-chloro-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 140507561
3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
CID 68816180
6-N-[(5-ethyl-2-fluorophenyl)-[5-(furan-3-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
CID 140507588
[2-[3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 68815358
2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 87585818
3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N,N-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)
CID 87586347
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
[2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]methanol;bis(2,2,2-trifluoroacetic acid)
CID 87585718
4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 87585162
[[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate
CID 173113812
2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluoro-3-propoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87584865

Frequently Asked Questions

What is the IUPAC name of 6-N-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(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-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (CID 140507572) is 6-N-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(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-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(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-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(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)c(F)cc1OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-N-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is JTFWQVLVEMWTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O.C2HF3O2/c1-3-23-19-28(29(35)20-30(23)42-21-22-10-6-4-7-11-22)31(34-39-33(40-41(34)2)24-12-8-5-9-13-24)38-26-14-15-27-25(18-26)16-17-37-32(27)36;3-2(4,5)1(6)7/h4-20,31,38H,3,21H2,1-2H3,(H2,36,37);(H,6,7).
What are the key properties of 6-N-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
6-N-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(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 672.68 g/mol, XLogP of 7.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(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 140507572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).