1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid

C23H22F3N7O3 — CID 90187352

IUPAC1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1-n1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N7O.C2HF3O2/c1-15-5-2-3-6-17(15)28-14-23-19(25-28)21(29)24-16-8-11-27(13-16)20-18-7-4-10-26(18)12-9-22-20;3-2(4,5)1(6)7/h2-7,9-10,12,14,16H,8,11,13H2,1H3,(H,24,29);(H,6,7)/t16-;/m0./s1
InChIKeyFMNHRHFMQNQIHR-NTISSMGPSA-N
MW501.47 g/mol
LogP2.87
Rot. Bonds4

About 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid

1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 90187352) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID90187352
Molecular FormulaC23H22F3N7O3
Molecular Weight501.47 g/mol
Exact Mass501.17
IUPAC Name1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1-n1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N7O.C2HF3O2/c1-15-5-2-3-6-17(15)28-14-23-19(25-28)21(29)24-16-8-11-27(13-16)20-18-7-4-10-26(18)12-9-22-20;3-2(4,5)1(6)7/h2-7,9-10,12,14,16H,8,11,13H2,1H3,(H,24,29);(H,6,7)/t16-;/m0./s1
InChIKeyFMNHRHFMQNQIHR-NTISSMGPSA-N
XLogP2.87
TPSA117.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 90187352) is 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccccc1-n1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FMNHRHFMQNQIHR-NTISSMGPSA-N. The full InChI is InChI=1S/C21H21N7O.C2HF3O2/c1-15-5-2-3-6-17(15)28-14-23-19(25-28)21(29)24-16-8-11-27(13-16)20-18-7-4-10-26(18)12-9-22-20;3-2(4,5)1(6)7/h2-7,9-10,12,14,16H,8,11,13H2,1H3,(H,24,29);(H,6,7)/t16-;/m0./s1.
What are the key properties of 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid?
1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90187352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).