1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione

C23H21F3N4O5 — CID 507478

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cnc2n(O)ccc(OCC(F)(F)F)c1-2
InChIInChI=1S/C23H21F3N4O5/c1-14-12-28(21(32)15-5-3-2-4-6-15)9-10-29(14)22(33)19(31)16-11-27-20-18(16)17(7-8-30(20)34)35-13-23(24,25)26/h2-8,11,14,34H,9-10,12-13H2,1H3/t14-/m1/s1
InChIKeyZSJVQKODMWGLMQ-CQSZACIVSA-N
MW490.44 g/mol
LogP2.72
Rot. Bonds5

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 507478) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID507478
Molecular FormulaC23H21F3N4O5
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cnc2n(O)ccc(OCC(F)(F)F)c1-2
InChIInChI=1S/C23H21F3N4O5/c1-14-12-28(21(32)15-5-3-2-4-6-15)9-10-29(14)22(33)19(31)16-11-27-20-18(16)17(7-8-30(20)34)35-13-23(24,25)26/h2-8,11,14,34H,9-10,12-13H2,1H3/t14-/m1/s1
InChIKeyZSJVQKODMWGLMQ-CQSZACIVSA-N
XLogP2.72
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione with MolForge

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Related Compounds

Bms-378806
CID 5495818
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-, (2S)-
CID 5495819
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-
CID 5495820
1-(3-fluoro-4-(3-(2-(4-methylpiperazin-1-yl)acetyl)-1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl)-3-(2-(4-fluorophenyl)acetyl)urea
CID 21081472
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 68083605
1-[4-[fluoro(phenyl)methylene]-1-piperidyl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5279820
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
CID 5495821
1-(4-methoxy-7H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione
CID 5495792
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-methoxy-7-oxido-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)ethane-1,2-dione
CID 507754
[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate
CID 507779
2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-acetyl]-4-piperidylidene]-2-phenyl-acetonitrile
CID 5279812
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-isopropoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495822

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione (CID 507478) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cnc2n(O)ccc(OCC(F)(F)F)c1-2.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is ZSJVQKODMWGLMQ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c1-14-12-28(21(32)15-5-3-2-4-6-15)9-10-29(14)22(33)19(31)16-11-27-20-18(16)17(7-8-30(20)34)35-13-23(24,25)26/h2-8,11,14,34H,9-10,12-13H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 490.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-hydroxy-4-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).