1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone

C25H24BrF3N6O — CID 167962692

IUPAC1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(Br)cc2c1CC(=O)N1C[C@@H](Cn2cc(-c3ccc(N)cc3)nn2)[C@H](C(F)(F)F)C1
InChIInChI=1S/C25H24BrF3N6O/c1-14-19(20-8-17(26)4-7-22(20)31-14)9-24(36)34-10-16(21(12-34)25(27,28)29)11-35-13-23(32-33-35)15-2-5-18(30)6-3-15/h2-8,13,16,21,31H,9-12,30H2,1H3/t16-,21+/m0/s1
InChIKeyLTZBJESVWGRGAD-HRAATJIYSA-N
MW561.41 g/mol
LogP4.96
Rot. Bonds5

About 1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone

1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 167962692) has the molecular formula C25H24BrF3N6O and a molecular weight of 561.41 g/mol. Its IUPAC name is 1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone
PubChem CID167962692
Molecular FormulaC25H24BrF3N6O
Molecular Weight561.41 g/mol
Exact Mass560.11
IUPAC Name1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(Br)cc2c1CC(=O)N1C[C@@H](Cn2cc(-c3ccc(N)cc3)nn2)[C@H](C(F)(F)F)C1
InChIInChI=1S/C25H24BrF3N6O/c1-14-19(20-8-17(26)4-7-22(20)31-14)9-24(36)34-10-16(21(12-34)25(27,28)29)11-35-13-23(32-33-35)15-2-5-18(30)6-3-15/h2-8,13,16,21,31H,9-12,30H2,1H3/t16-,21+/m0/s1
InChIKeyLTZBJESVWGRGAD-HRAATJIYSA-N
XLogP4.96
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.41
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone (CID 167962692) is 1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccc(Br)cc2c1CC(=O)N1C[C@@H](Cn2cc(-c3ccc(N)cc3)nn2)[C@H](C(F)(F)F)C1.
What is the InChIKey of 1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is LTZBJESVWGRGAD-HRAATJIYSA-N. The full InChI is InChI=1S/C25H24BrF3N6O/c1-14-19(20-8-17(26)4-7-22(20)31-14)9-24(36)34-10-16(21(12-34)25(27,28)29)11-35-13-23(32-33-35)15-2-5-18(30)6-3-15/h2-8,13,16,21,31H,9-12,30H2,1H3/t16-,21+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone?
1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 561.41 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 167962692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).