2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

C33H35F3N4O4 — CID 68979513

IUPAC2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cccc(-c2ccc(CCNCCCn3nc4c(c3C(=O)O)CCc3cnccc3-4)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34N4O2.C2HF3O2/c1-21(2)24-5-3-6-25(19-24)23-9-7-22(8-10-23)13-16-32-15-4-18-35-30(31(36)37)28-12-11-26-20-33-17-14-27(26)29(28)34-35;3-2(4,5)1(6)7/h3,5-10,14,17,19-21,32H,4,11-13,15-16,18H2,1-2H3,(H,36,37);(H,6,7)
InChIKeyGECBABXKNZRUHP-UHFFFAOYSA-N
MW608.66 g/mol
LogP6.39
Rot. Bonds10

About 2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 68979513) has the molecular formula C33H35F3N4O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is 2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID68979513
Molecular FormulaC33H35F3N4O4
Molecular Weight608.66 g/mol
Exact Mass608.26
IUPAC Name2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cccc(-c2ccc(CCNCCCn3nc4c(c3C(=O)O)CCc3cnccc3-4)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34N4O2.C2HF3O2/c1-21(2)24-5-3-6-25(19-24)23-9-7-22(8-10-23)13-16-32-15-4-18-35-30(31(36)37)28-12-11-26-20-33-17-14-27(26)29(28)34-35;3-2(4,5)1(6)7/h3,5-10,14,17,19-21,32H,4,11-13,15-16,18H2,1-2H3,(H,36,37);(H,6,7)
InChIKeyGECBABXKNZRUHP-UHFFFAOYSA-N
XLogP6.39
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 68979513) is 2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)c1cccc(-c2ccc(CCNCCCn3nc4c(c3C(=O)O)CCc3cnccc3-4)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GECBABXKNZRUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2.C2HF3O2/c1-21(2)24-5-3-6-25(19-24)23-9-7-22(8-10-23)13-16-32-15-4-18-35-30(31(36)37)28-12-11-26-20-33-17-14-27(26)29(28)34-35;3-2(4,5)1(6)7/h3,5-10,14,17,19-21,32H,4,11-13,15-16,18H2,1-2H3,(H,36,37);(H,6,7).
What are the key properties of 2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 608.66 g/mol, XLogP of 6.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-(3-propan-2-ylphenyl)phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68979513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).