2-[3-(2,3-dihydro-1H-inden-2-ylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

C25H25F3N4O4 — CID 68980206

IUPAC2-[3-(2,3-dihydro-1H-inden-2-ylamino)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(nn1CCCNC1Cc3ccccc3C1)-c1ccncc1CC2
InChIInChI=1S/C23H24N4O2.C2HF3O2/c28-23(29)22-20-7-6-17-14-24-10-8-19(17)21(20)26-27(22)11-3-9-25-18-12-15-4-1-2-5-16(15)13-18;3-2(4,5)1(6)7/h1-2,4-5,8,10,14,18,25H,3,6-7,9,11-13H2,(H,28,29);(H,6,7)
InChIKeyXLCRTVXFVWSXEE-UHFFFAOYSA-N
MW502.49 g/mol
LogP3.52
Rot. Bonds6

About 2-[3-(2,3-dihydro-1H-inden-2-ylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[3-(2,3-dihydro-1H-inden-2-ylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 68980206) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1H-inden-2-ylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1H-inden-2-ylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID68980206
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC Name2-[3-(2,3-dihydro-1H-inden-2-ylamino)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(nn1CCCNC1Cc3ccccc3C1)-c1ccncc1CC2
InChIInChI=1S/C23H24N4O2.C2HF3O2/c28-23(29)22-20-7-6-17-14-24-10-8-19(17)21(20)26-27(22)11-3-9-25-18-12-15-4-1-2-5-16(15)13-18;3-2(4,5)1(6)7/h1-2,4-5,8,10,14,18,25H,3,6-7,9,11-13H2,(H,28,29);(H,6,7)
InChIKeyXLCRTVXFVWSXEE-UHFFFAOYSA-N
XLogP3.52
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2,3-dihydro-1H-inden-2-ylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(2,3-dihydro-1H-inden-2-ylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 68980206) is 2-[3-(2,3-dihydro-1H-inden-2-ylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(2,3-dihydro-1H-inden-2-ylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(2,3-dihydro-1H-inden-2-ylamino)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(nn1CCCNC1Cc3ccccc3C1)-c1ccncc1CC2.
What is the InChIKey of 2-[3-(2,3-dihydro-1H-inden-2-ylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XLCRTVXFVWSXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2.C2HF3O2/c28-23(29)22-20-7-6-17-14-24-10-8-19(17)21(20)26-27(22)11-3-9-25-18-12-15-4-1-2-5-16(15)13-18;3-2(4,5)1(6)7/h1-2,4-5,8,10,14,18,25H,3,6-7,9,11-13H2,(H,28,29);(H,6,7).
What are the key properties of 2-[3-(2,3-dihydro-1H-inden-2-ylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[3-(2,3-dihydro-1H-inden-2-ylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 502.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1H-inden-2-ylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68980206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).