5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide

C26H25Cl2FN4O4 — CID 71579881

IUPAC5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide
SMILESC[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc3c(c2)CN(CCN(C)C)C3=O)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H25Cl2FN4O4/c1-14(22-20(27)6-7-21(29)23(22)28)37-17-11-19(24(34)30-12-17)25(35)31-16-4-5-18-15(10-16)13-33(26(18)36)9-8-32(2)3/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,30,34)(H,31,35)/t14-/m1/s1
InChIKeyOUQDLWYQCJPNNJ-CQSZACIVSA-N
MW547.41 g/mol
LogP4.73
Rot. Bonds8

About 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide

5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 71579881) has the molecular formula C26H25Cl2FN4O4 and a molecular weight of 547.41 g/mol. Its IUPAC name is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID71579881
Molecular FormulaC26H25Cl2FN4O4
Molecular Weight547.41 g/mol
Exact Mass546.12
IUPAC Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide
SMILESC[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc3c(c2)CN(CCN(C)C)C3=O)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H25Cl2FN4O4/c1-14(22-20(27)6-7-21(29)23(22)28)37-17-11-19(24(34)30-12-17)25(35)31-16-4-5-18-15(10-16)13-33(26(18)36)9-8-32(2)3/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,30,34)(H,31,35)/t14-/m1/s1
InChIKeyOUQDLWYQCJPNNJ-CQSZACIVSA-N
XLogP4.73
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.41
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide (CID 71579881) is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide is C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc3c(c2)CN(CCN(C)C)C3=O)c1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is OUQDLWYQCJPNNJ-CQSZACIVSA-N. The full InChI is InChI=1S/C26H25Cl2FN4O4/c1-14(22-20(27)6-7-21(29)23(22)28)37-17-11-19(24(34)30-12-17)25(35)31-16-4-5-18-15(10-16)13-33(26(18)36)9-8-32(2)3/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,30,34)(H,31,35)/t14-/m1/s1.
What are the key properties of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide?
5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 547.41 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[2-[2-(dimethylamino)ethyl]-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 71579881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).