(2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate

C25H23F3N4O3 — CID 87643642

IUPAC(2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1c2c(nn1CCCN[C@@H]1C[C@H]1c1ccccc1)-c1ccncc1CC2
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)24(34)35-23(33)22-18-8-7-16-14-29-11-9-17(16)21(18)31-32(22)12-4-10-30-20-13-19(20)15-5-2-1-3-6-15/h1-3,5-6,9,11,14,19-20,30H,4,7-8,10,12-13H2/t19-,20+/m0/s1
InChIKeyYSBGHANVRTWKJM-VQTJNVASSA-N
MW484.48 g/mol
LogP3.83
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate

(2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate (PubChem CID 87643642) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
PubChem CID87643642
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name(2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1c2c(nn1CCCN[C@@H]1C[C@H]1c1ccccc1)-c1ccncc1CC2
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)24(34)35-23(33)22-18-8-7-16-14-29-11-9-17(16)21(18)31-32(22)12-4-10-30-20-13-19(20)15-5-2-1-3-6-15/h1-3,5-6,9,11,14,19-20,30H,4,7-8,10,12-13H2/t19-,20+/m0/s1
InChIKeyYSBGHANVRTWKJM-VQTJNVASSA-N
XLogP3.83
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate (CID 87643642) is (2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate is O=C(OC(=O)C(F)(F)F)c1c2c(nn1CCCN[C@@H]1C[C@H]1c1ccccc1)-c1ccncc1CC2.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
The InChIKey is YSBGHANVRTWKJM-VQTJNVASSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c26-25(27,28)24(34)35-23(33)22-18-8-7-16-14-29-11-9-17(16)21(18)31-32(22)12-4-10-30-20-13-19(20)15-5-2-1-3-6-15/h1-3,5-6,9,11,14,19-20,30H,4,7-8,10,12-13H2/t19-,20+/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
(2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate has a molecular weight of 484.48 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate is sourced from PubChem (CID 87643642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).