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

C34H31F7N6O6 — CID 87585038

IUPAC2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1cc(CC)cc([C@H](Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(N)=O)[nH]2)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29FN6O2.2C2HF3O2/c1-3-17-13-23(26(31)25(14-17)39-4-2)27(36-19-9-10-20-18(15-19)11-12-34-28(20)32)30-35-16-24(37-30)21-7-5-6-8-22(21)29(33)38;2*3-2(4,5)1(6)7/h5-16,27,36H,3-4H2,1-2H3,(H2,32,34)(H2,33,38)(H,35,37);2*(H,6,7)/t27-;;/m0../s1
InChIKeyVRYVHXGFRLFTCF-LPCSYZHESA-N
MW752.64 g/mol
LogP6.87
Rot. Bonds9

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

2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585038) has the molecular formula C34H31F7N6O6 and a molecular weight of 752.64 g/mol. Its IUPAC name is 2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87585038
Molecular FormulaC34H31F7N6O6
Molecular Weight752.64 g/mol
Exact Mass752.22
IUPAC Name2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1cc(CC)cc([C@H](Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(N)=O)[nH]2)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29FN6O2.2C2HF3O2/c1-3-17-13-23(26(31)25(14-17)39-4-2)27(36-19-9-10-20-18(15-19)11-12-34-28(20)32)30-35-16-24(37-30)21-7-5-6-8-22(21)29(33)38;2*3-2(4,5)1(6)7/h5-16,27,36H,3-4H2,1-2H3,(H2,32,34)(H2,33,38)(H,35,37);2*(H,6,7)/t27-;;/m0../s1
InChIKeyVRYVHXGFRLFTCF-LPCSYZHESA-N
XLogP6.87
TPSA206.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.64
LogP ≤ 56.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 87585038) is 2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is CCOc1cc(CC)cc([C@H](Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(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-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VRYVHXGFRLFTCF-LPCSYZHESA-N. The full InChI is InChI=1S/C30H29FN6O2.2C2HF3O2/c1-3-17-13-23(26(31)25(14-17)39-4-2)27(36-19-9-10-20-18(15-19)11-12-34-28(20)32)30-35-16-24(37-30)21-7-5-6-8-22(21)29(33)38;2*3-2(4,5)1(6)7/h5-16,27,36H,3-4H2,1-2H3,(H2,32,34)(H2,33,38)(H,35,37);2*(H,6,7)/t27-;;/m0../s1.
What are the key properties of 2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?
2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 752.64 g/mol, XLogP of 6.87, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).