1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide

C27H26FN5O3 — CID 11525983

IUPAC1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide
SMILESO=C1CN(Cc2cn(Cc3ccc(F)cc3)c3cnc(C(=O)NOCc4ccccc4)cc23)CCN1
InChIInChI=1S/C27H26FN5O3/c28-22-8-6-19(7-9-22)14-33-16-21(15-32-11-10-29-26(34)17-32)23-12-24(30-13-25(23)33)27(35)31-36-18-20-4-2-1-3-5-20/h1-9,12-13,16H,10-11,14-15,17-18H2,(H,29,34)(H,31,35)
InChIKeyNUDCWJRKXCUHRU-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.02
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide

1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 11525983) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID11525983
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide
SMILESO=C1CN(Cc2cn(Cc3ccc(F)cc3)c3cnc(C(=O)NOCc4ccccc4)cc23)CCN1
InChIInChI=1S/C27H26FN5O3/c28-22-8-6-19(7-9-22)14-33-16-21(15-32-11-10-29-26(34)17-32)23-12-24(30-13-25(23)33)27(35)31-36-18-20-4-2-1-3-5-20/h1-9,12-13,16H,10-11,14-15,17-18H2,(H,29,34)(H,31,35)
InChIKeyNUDCWJRKXCUHRU-UHFFFAOYSA-N
XLogP3.02
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-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

Related Compounds

CID 11716564
CID 11716564
CID 53239298
CID 53239298
CID 53239515
CID 53239515
CID 53239509
CID 53239509
CID 10062469
CID 10062469
CID 10381105
CID 10381105
CID 10452086
CID 10452086
CID 11558926
CID 11558926
CID 11581832
CID 11581832
CID 11647548
CID 11647548
CID 11683012
CID 11683012
CID 11717135
CID 11717135

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide (CID 11525983) is 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide is O=C1CN(Cc2cn(Cc3ccc(F)cc3)c3cnc(C(=O)NOCc4ccccc4)cc23)CCN1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is NUDCWJRKXCUHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c28-22-8-6-19(7-9-22)14-33-16-21(15-32-11-10-29-26(34)17-32)23-12-24(30-13-25(23)33)27(35)31-36-18-20-4-2-1-3-5-20/h1-9,12-13,16H,10-11,14-15,17-18H2,(H,29,34)(H,31,35).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide?
1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 11525983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).