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

C27H26Cl2F4N4O3 — CID 71579788

IUPAC5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESC[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H26Cl2F4N4O3/c1-15(23-21(28)5-6-22(30)24(23)29)40-18-12-19(25(38)34-13-18)26(39)35-17-4-3-16(20(11-17)27(31,32)33)14-37-9-7-36(2)8-10-37/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,34,38)(H,35,39)/t15-/m1/s1
InChIKeyUIHSNHSXXLAXQK-OAHLLOKOSA-N
MW601.43 g/mol
LogP5.98
Rot. Bonds7

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

5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 71579788) has the molecular formula C27H26Cl2F4N4O3 and a molecular weight of 601.43 g/mol. Its IUPAC name is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)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]-3-(trifluoromethyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID71579788
Molecular FormulaC27H26Cl2F4N4O3
Molecular Weight601.43 g/mol
Exact Mass600.13
IUPAC Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESC[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H26Cl2F4N4O3/c1-15(23-21(28)5-6-22(30)24(23)29)40-18-12-19(25(38)34-13-18)26(39)35-17-4-3-16(20(11-17)27(31,32)33)14-37-9-7-36(2)8-10-37/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,34,38)(H,35,39)/t15-/m1/s1
InChIKeyUIHSNHSXXLAXQK-OAHLLOKOSA-N
XLogP5.98
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.43
LogP ≤ 55.98
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]-3-(trifluoromethyl)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]-3-(trifluoromethyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 71579788) is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)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]-3-(trifluoromethyl)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]-3-(trifluoromethyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)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]-3-(trifluoromethyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is UIHSNHSXXLAXQK-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H26Cl2F4N4O3/c1-15(23-21(28)5-6-22(30)24(23)29)40-18-12-19(25(38)34-13-18)26(39)35-17-4-3-16(20(11-17)27(31,32)33)14-37-9-7-36(2)8-10-37/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,34,38)(H,35,39)/t15-/m1/s1.
What are the key properties of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 601.43 g/mol, XLogP of 5.98, 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]-3-(trifluoromethyl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 71579788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).