(3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid

C24H21F3N4O3 — CID 117078074

IUPAC(3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1c[nH]c2cc(-c3cn[nH]c3)ccc12)N1CCC(c2ccccc2)C1
InChIInChI=1S/C22H20N4O.C2HF3O2/c27-22(26-9-8-17(14-26)15-4-2-1-3-5-15)20-13-23-21-10-16(6-7-19(20)21)18-11-24-25-12-18;3-2(4,5)1(6)7/h1-7,10-13,17,23H,8-9,14H2,(H,24,25);(H,6,7)
InChIKeyANDGGWSWUXCEJW-UHFFFAOYSA-N
MW470.45 g/mol
LogP4.82
Rot. Bonds3

About (3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid

(3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 117078074) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is (3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID117078074
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name(3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1c[nH]c2cc(-c3cn[nH]c3)ccc12)N1CCC(c2ccccc2)C1
InChIInChI=1S/C22H20N4O.C2HF3O2/c27-22(26-9-8-17(14-26)15-4-2-1-3-5-15)20-13-23-21-10-16(6-7-19(20)21)18-11-24-25-12-18;3-2(4,5)1(6)7/h1-7,10-13,17,23H,8-9,14H2,(H,24,25);(H,6,7)
InChIKeyANDGGWSWUXCEJW-UHFFFAOYSA-N
XLogP4.82
TPSA102.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 117078074) is (3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1c[nH]c2cc(-c3cn[nH]c3)ccc12)N1CCC(c2ccccc2)C1.
What is the InChIKey of (3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ANDGGWSWUXCEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O.C2HF3O2/c27-22(26-9-8-17(14-26)15-4-2-1-3-5-15)20-13-23-21-10-16(6-7-19(20)21)18-11-24-25-12-18;3-2(4,5)1(6)7/h1-7,10-13,17,23H,8-9,14H2,(H,24,25);(H,6,7).
What are the key properties of (3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid?
(3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 4.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylpyrrolidin-1-yl)-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).