2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid)

C35H33F7N6O6 — CID 87585008

IUPAC2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3cccc(C)c3C(N)=O)[nH]2)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H31FN6O2.2C2HF3O2/c1-4-18-13-23(27(32)25(14-18)40-5-2)28(37-20-9-10-21-19(15-20)11-12-35-29(21)33)31-36-16-24(38-31)22-8-6-7-17(3)26(22)30(34)39;2*3-2(4,5)1(6)7/h6-16,28,37H,4-5H2,1-3H3,(H2,33,35)(H2,34,39)(H,36,38);2*(H,6,7)
InChIKeyRPDBGKSVPSTSGL-UHFFFAOYSA-N
MW766.67 g/mol
LogP7.18
Rot. Bonds9

About 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid)

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585008) has the molecular formula C35H33F7N6O6 and a molecular weight of 766.67 g/mol. Its IUPAC name is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87585008
Molecular FormulaC35H33F7N6O6
Molecular Weight766.67 g/mol
Exact Mass766.23
IUPAC Name2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3cccc(C)c3C(N)=O)[nH]2)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H31FN6O2.2C2HF3O2/c1-4-18-13-23(27(32)25(14-18)40-5-2)28(37-20-9-10-21-19(15-20)11-12-35-29(21)33)31-36-16-24(38-31)22-8-6-7-17(3)26(22)30(34)39;2*3-2(4,5)1(6)7/h6-16,28,37H,4-5H2,1-3H3,(H2,33,35)(H2,34,39)(H,36,38);2*(H,6,7)
InChIKeyRPDBGKSVPSTSGL-UHFFFAOYSA-N
XLogP7.18
TPSA206.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.67
LogP ≤ 57.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid) (CID 87585008) is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid) is CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3cccc(C)c3C(N)=O)[nH]2)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RPDBGKSVPSTSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2.2C2HF3O2/c1-4-18-13-23(27(32)25(14-18)40-5-2)28(37-20-9-10-21-19(15-20)11-12-35-29(21)33)31-36-16-24(38-31)22-8-6-7-17(3)26(22)30(34)39;2*3-2(4,5)1(6)7/h6-16,28,37H,4-5H2,1-3H3,(H2,33,35)(H2,34,39)(H,36,38);2*(H,6,7).
What are the key properties of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?
2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 766.67 g/mol, XLogP of 7.18, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylbenzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).