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'}

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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).