2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid

C34H37F3N4O7S — CID 69293838

IUPAC2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(C(Nc2ccc3cnc(N)cc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)ccc1OC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H36N4O5S.C2HF3O2/c1-4-40-28-16-21(10-14-27(28)41-20(2)3)31(36-25-11-9-22-18-34-30(33)17-24(22)15-25)32(37)35-19-23-7-5-6-8-29(23)42(38,39)26-12-13-26;3-2(4,5)1(6)7/h5-11,14-18,20,26,31,36H,4,12-13,19H2,1-3H3,(H2,33,34)(H,35,37);(H,6,7)
InChIKeyOJGZCGGJLQGUGQ-UHFFFAOYSA-N
MW702.75 g/mol
LogP6.04
Rot. Bonds12

About 2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid

2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 69293838) has the molecular formula C34H37F3N4O7S and a molecular weight of 702.75 g/mol. Its IUPAC name is 2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID69293838
Molecular FormulaC34H37F3N4O7S
Molecular Weight702.75 g/mol
Exact Mass702.23
IUPAC Name2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(C(Nc2ccc3cnc(N)cc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)ccc1OC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H36N4O5S.C2HF3O2/c1-4-40-28-16-21(10-14-27(28)41-20(2)3)31(36-25-11-9-22-18-34-30(33)17-24(22)15-25)32(37)35-19-23-7-5-6-8-29(23)42(38,39)26-12-13-26;3-2(4,5)1(6)7/h5-11,14-18,20,26,31,36H,4,12-13,19H2,1-3H3,(H2,33,34)(H,35,37);(H,6,7)
InChIKeyOJGZCGGJLQGUGQ-UHFFFAOYSA-N
XLogP6.04
TPSA169.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.75
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid (CID 69293838) is 2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid is CCOc1cc(C(Nc2ccc3cnc(N)cc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)ccc1OC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is OJGZCGGJLQGUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S.C2HF3O2/c1-4-40-28-16-21(10-14-27(28)41-20(2)3)31(36-25-11-9-22-18-34-30(33)17-24(22)15-25)32(37)35-19-23-7-5-6-8-29(23)42(38,39)26-12-13-26;3-2(4,5)1(6)7/h5-11,14-18,20,26,31,36H,4,12-13,19H2,1-3H3,(H2,33,34)(H,35,37);(H,6,7).
What are the key properties of 2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 702.75 g/mol, XLogP of 6.04, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69293838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).