N'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid

C27H27F3N6O4 — CID 167756943

IUPACN'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)C(=O)Nc2cccc3[nH]ccc23)n(C2CCN(Cc3ccccc3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N6O2.C2HF3O2/c1-17-14-23(28-25(33)24(32)27-22-9-5-8-21-20(22)10-12-26-21)31(29-17)19-11-13-30(16-19)15-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h2-10,12,14,19,26H,11,13,15-16H2,1H3,(H,27,32)(H,28,33);(H,6,7)
InChIKeyPJHDSZQEBQXRQO-UHFFFAOYSA-N
MW556.55 g/mol
LogP4.33
Rot. Bonds5

About N'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid

N'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid (PubChem CID 167756943) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is N'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid
PubChem CID167756943
Molecular FormulaC27H27F3N6O4
Molecular Weight556.55 g/mol
Exact Mass556.20
IUPAC NameN'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)C(=O)Nc2cccc3[nH]ccc23)n(C2CCN(Cc3ccccc3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N6O2.C2HF3O2/c1-17-14-23(28-25(33)24(32)27-22-9-5-8-21-20(22)10-12-26-21)31(29-17)19-11-13-30(16-19)15-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h2-10,12,14,19,26H,11,13,15-16H2,1H3,(H,27,32)(H,28,33);(H,6,7)
InChIKeyPJHDSZQEBQXRQO-UHFFFAOYSA-N
XLogP4.33
TPSA132.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-[(3S)-1-benzylpyrrolidin-3-yl]-4-methylpyrazol-5-yl]-N-methyloxamide
CID 97073584
5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 166394504
diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
CID 135257993
N-(2-cyclopentyl-5-methylpyrazol-3-yl)-2-(1H-indol-3-yl)acetamide
CID 39854243
2,2,2-trifluoro-N-(1H-indol-4-yl)acetamide
CID 110470939
1-benzyl-N-(1H-indol-4-yl)-2-oxopyridine-3-carboxamide
CID 71934158
N-[1-(1-benzylpyrrolidin-3-yl)-4-methylpyrazol-5-yl]-2-(methylamino)acetamide;hydrochloride
CID 120705203
2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 154887726
5-O-tert-butyl 3-O-ethyl 2-(1-benzylpyrrolidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 131677044
1-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075426
N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(4-phenylphenyl)acetamide
CID 155523538
2-(1-benzylpiperidin-4-yl)-N-(5-methyl-2-propylpyrazol-3-yl)acetamide
CID 134706145

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid (CID 167756943) is N'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)C(=O)Nc2cccc3[nH]ccc23)n(C2CCN(Cc3ccccc3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PJHDSZQEBQXRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2.C2HF3O2/c1-17-14-23(28-25(33)24(32)27-22-9-5-8-21-20(22)10-12-26-21)31(29-17)19-11-13-30(16-19)15-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h2-10,12,14,19,26H,11,13,15-16H2,1H3,(H,27,32)(H,28,33);(H,6,7).
What are the key properties of N'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid?
N'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid has a molecular weight of 556.55 g/mol, XLogP of 4.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167756943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).