5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide

C26H27Cl2FN4O3 — CID 71579787

IUPAC5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESC[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H27Cl2FN4O3/c1-16(23-21(27)7-8-22(29)24(23)28)36-19-13-20(25(34)30-14-19)26(35)31-18-5-3-17(4-6-18)15-33-11-9-32(2)10-12-33/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,30,34)(H,31,35)/t16-/m1/s1
InChIKeyQALHYNRHVGLOEL-MRXNPFEDSA-N
MW533.43 g/mol
LogP4.96
Rot. Bonds7

About 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide

5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 71579787) has the molecular formula C26H27Cl2FN4O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID71579787
Molecular FormulaC26H27Cl2FN4O3
Molecular Weight533.43 g/mol
Exact Mass532.14
IUPAC Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESC[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H27Cl2FN4O3/c1-16(23-21(27)7-8-22(29)24(23)28)36-19-13-20(25(34)30-14-19)26(35)31-18-5-3-17(4-6-18)15-33-11-9-32(2)10-12-33/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,30,34)(H,31,35)/t16-/m1/s1
InChIKeyQALHYNRHVGLOEL-MRXNPFEDSA-N
XLogP4.96
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.43
LogP ≤ 54.96
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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 71579787) is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide is C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is QALHYNRHVGLOEL-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H27Cl2FN4O3/c1-16(23-21(27)7-8-22(29)24(23)28)36-19-13-20(25(34)30-14-19)26(35)31-18-5-3-17(4-6-18)15-33-11-9-32(2)10-12-33/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,30,34)(H,31,35)/t16-/m1/s1.
What are the key properties of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?
5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 533.43 g/mol, XLogP of 4.96, 7 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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 71579787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).