4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C34H33FN4O6 — CID 155431220

IUPAC4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)NO)cc3)cc12
InChIInChI=1S/C34H33FN4O6/c1-18-12-23(35)13-19(2)30(18)45-28-11-10-22(34(3,4)43)14-24(28)26-17-39(5)33(42)29-25(26)15-27(37-29)32(41)36-16-20-6-8-21(9-7-20)31(40)38-44/h6-15,17,37,43-44H,16H2,1-5H3,(H,36,41)(H,38,40)
InChIKeyZGISYTAPMAPSIK-UHFFFAOYSA-N
MW612.66 g/mol
LogP5.36
Rot. Bonds8

About 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155431220) has the molecular formula C34H33FN4O6 and a molecular weight of 612.66 g/mol. Its IUPAC name is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155431220
Molecular FormulaC34H33FN4O6
Molecular Weight612.66 g/mol
Exact Mass612.24
IUPAC Name4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)NO)cc3)cc12
InChIInChI=1S/C34H33FN4O6/c1-18-12-23(35)13-19(2)30(18)45-28-11-10-22(34(3,4)43)14-24(28)26-17-39(5)33(42)29-25(26)15-27(37-29)32(41)36-16-20-6-8-21(9-7-20)31(40)38-44/h6-15,17,37,43-44H,16H2,1-5H3,(H,36,41)(H,38,40)
InChIKeyZGISYTAPMAPSIK-UHFFFAOYSA-N
XLogP5.36
TPSA145.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155431220) is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)NO)cc3)cc12.
What is the InChIKey of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is ZGISYTAPMAPSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O6/c1-18-12-23(35)13-19(2)30(18)45-28-11-10-22(34(3,4)43)14-24(28)26-17-39(5)33(42)29-25(26)15-27(37-29)32(41)36-16-20-6-8-21(9-7-20)31(40)38-44/h6-15,17,37,43-44H,16H2,1-5H3,(H,36,41)(H,38,40).
What are the key properties of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 612.66 g/mol, XLogP of 5.36, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155431220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).