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

C21H22FN5O3 — CID 11683012

IUPAC1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCN(O)C(=O)c1cc2c(CN3CCNC(=O)C3)cn(Cc3ccc(F)cc3)c2cn1
InChIInChI=1S/C21H22FN5O3/c1-25(30)21(29)18-8-17-15(11-26-7-6-23-20(28)13-26)12-27(19(17)9-24-18)10-14-2-4-16(22)5-3-14/h2-5,8-9,12,30H,6-7,10-11,13H2,1H3,(H,23,28)
InChIKeyYTWDEGGJCJTNOH-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.62
Rot. Bonds5

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

1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 11683012) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID11683012
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCN(O)C(=O)c1cc2c(CN3CCNC(=O)C3)cn(Cc3ccc(F)cc3)c2cn1
InChIInChI=1S/C21H22FN5O3/c1-25(30)21(29)18-8-17-15(11-26-7-6-23-20(28)13-26)12-27(19(17)9-24-18)10-14-2-4-16(22)5-3-14/h2-5,8-9,12,30H,6-7,10-11,13H2,1H3,(H,23,28)
InChIKeyYTWDEGGJCJTNOH-UHFFFAOYSA-N
XLogP1.62
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide (CID 11683012) is 1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide is CN(O)C(=O)c1cc2c(CN3CCNC(=O)C3)cn(Cc3ccc(F)cc3)c2cn1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is YTWDEGGJCJTNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-25(30)21(29)18-8-17-15(11-26-7-6-23-20(28)13-26)12-27(19(17)9-24-18)10-14-2-4-16(22)5-3-14/h2-5,8-9,12,30H,6-7,10-11,13H2,1H3,(H,23,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide?
1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 11683012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).