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

C29H28F3N5O4 — CID 68978889

IUPAC2-[3-[2-(4-pyridin-3-ylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1c2c(nn1CCCNCCc1ccc(-c3cccnc3)cc1)-c1ccncc1CC2
InChIInChI=1S/C27H27N5O2.C2HF3O2/c33-27(34)26-24-9-8-22-18-30-15-11-23(22)25(24)31-32(26)16-2-13-28-14-10-19-4-6-20(7-5-19)21-3-1-12-29-17-21;3-2(4,5)1(6)7/h1,3-7,11-12,15,17-18,28H,2,8-10,13-14,16H2,(H,33,34);(H,6,7)
InChIKeyYRIMIWUCGFZKOT-UHFFFAOYSA-N
MW567.57 g/mol
LogP4.66
Rot. Bonds9

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

2-[3-[2-(4-pyridin-3-ylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 68978889) has the molecular formula C29H28F3N5O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is 2-[3-[2-(4-pyridin-3-ylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[2-(4-pyridin-3-ylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID68978889
Molecular FormulaC29H28F3N5O4
Molecular Weight567.57 g/mol
Exact Mass567.21
IUPAC Name2-[3-[2-(4-pyridin-3-ylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1c2c(nn1CCCNCCc1ccc(-c3cccnc3)cc1)-c1ccncc1CC2
InChIInChI=1S/C27H27N5O2.C2HF3O2/c33-27(34)26-24-9-8-22-18-30-15-11-23(22)25(24)31-32(26)16-2-13-28-14-10-19-4-6-20(7-5-19)21-3-1-12-29-17-21;3-2(4,5)1(6)7/h1,3-7,11-12,15,17-18,28H,2,8-10,13-14,16H2,(H,33,34);(H,6,7)
InChIKeyYRIMIWUCGFZKOT-UHFFFAOYSA-N
XLogP4.66
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 68978889) is 2-[3-[2-(4-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1c2c(nn1CCCNCCc1ccc(-c3cccnc3)cc1)-c1ccncc1CC2.
What is the InChIKey of 2-[3-[2-(4-pyridin-3-ylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YRIMIWUCGFZKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2.C2HF3O2/c33-27(34)26-24-9-8-22-18-30-15-11-23(22)25(24)31-32(26)16-2-13-28-14-10-19-4-6-20(7-5-19)21-3-1-12-29-17-21;3-2(4,5)1(6)7/h1,3-7,11-12,15,17-18,28H,2,8-10,13-14,16H2,(H,33,34);(H,6,7).
What are the key properties of 2-[3-[2-(4-pyridin-3-ylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[3-[2-(4-pyridin-3-ylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 567.57 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-pyridin-3-ylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68978889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).