3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide

C27H26F3N5O2 — CID 166631690

IUPAC3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide
SMILESO=C1CC(c2ccccc2)CN1c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)C1CCCCC12
InChIInChI=1S/C27H26F3N5O2/c28-19-11-18(12-20(29)26(19)30)32-27(37)34-15-24-23(13-31-35(24)22-9-5-4-8-21(22)34)33-14-17(10-25(33)36)16-6-2-1-3-7-16/h1-3,6-7,11-13,17,21-22H,4-5,8-10,14-15H2,(H,32,37)
InChIKeyILJWENUYZKASIC-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.35
Rot. Bonds3

About 3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide

3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide (PubChem CID 166631690) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide.

Molecular Properties

Compound Name3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide
PubChem CID166631690
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide
SMILESO=C1CC(c2ccccc2)CN1c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)C1CCCCC12
InChIInChI=1S/C27H26F3N5O2/c28-19-11-18(12-20(29)26(19)30)32-27(37)34-15-24-23(13-31-35(24)22-9-5-4-8-21(22)34)33-14-17(10-25(33)36)16-6-2-1-3-7-16/h1-3,6-7,11-13,17,21-22H,4-5,8-10,14-15H2,(H,32,37)
InChIKeyILJWENUYZKASIC-UHFFFAOYSA-N
XLogP5.35
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide 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 3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide?
The IUPAC name of 3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide (CID 166631690) is 3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide.
What is the SMILES notation for 3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide?
The canonical SMILES for 3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide is O=C1CC(c2ccccc2)CN1c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)C1CCCCC12.
What is the InChIKey of 3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide?
The InChIKey is ILJWENUYZKASIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c28-19-11-18(12-20(29)26(19)30)32-27(37)34-15-24-23(13-31-35(24)22-9-5-4-8-21(22)34)33-14-17(10-25(33)36)16-6-2-1-3-7-16/h1-3,6-7,11-13,17,21-22H,4-5,8-10,14-15H2,(H,32,37).
What are the key properties of 3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide?
3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide is sourced from PubChem (CID 166631690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).