[2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate

C39H24ClF7N4O4 — CID 91265712

IUPAC[2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate
SMILESCc1c(-c2cccc(OC(F)(F)F)c2)cc(F)c(Nc2ncccc2C(=O)OC(=O)c2cccnc2Nc2c(F)cc(-c3ccccc3Cl)c(C)c2F)c1F
InChIInChI=1S/C39H24ClF7N4O4/c1-19-26(21-8-5-9-22(16-21)55-39(45,46)47)17-29(41)33(31(19)43)50-35-24(11-6-14-48-35)37(52)54-38(53)25-12-7-15-49-36(25)51-34-30(42)18-27(20(2)32(34)44)23-10-3-4-13-28(23)40/h3-18H,1-2H3,(H,48,50)(H,49,51)
InChIKeyUANGWDOPRGHSGO-UHFFFAOYSA-N
MW781.08 g/mol
LogP11.02
Rot. Bonds9

About [2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate

[2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate (PubChem CID 91265712) has the molecular formula C39H24ClF7N4O4 and a molecular weight of 781.08 g/mol. Its IUPAC name is [2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate
PubChem CID91265712
Molecular FormulaC39H24ClF7N4O4
Molecular Weight781.08 g/mol
Exact Mass780.14
IUPAC Name[2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate
SMILESCc1c(-c2cccc(OC(F)(F)F)c2)cc(F)c(Nc2ncccc2C(=O)OC(=O)c2cccnc2Nc2c(F)cc(-c3ccccc3Cl)c(C)c2F)c1F
InChIInChI=1S/C39H24ClF7N4O4/c1-19-26(21-8-5-9-22(16-21)55-39(45,46)47)17-29(41)33(31(19)43)50-35-24(11-6-14-48-35)37(52)54-38(53)25-12-7-15-49-36(25)51-34-30(42)18-27(20(2)32(34)44)23-10-3-4-13-28(23)40/h3-18H,1-2H3,(H,48,50)(H,49,51)
InChIKeyUANGWDOPRGHSGO-UHFFFAOYSA-N
XLogP11.02
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.08
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate?
The IUPAC name of [2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate (CID 91265712) is [2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate?
The canonical SMILES for [2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate is Cc1c(-c2cccc(OC(F)(F)F)c2)cc(F)c(Nc2ncccc2C(=O)OC(=O)c2cccnc2Nc2c(F)cc(-c3ccccc3Cl)c(C)c2F)c1F.
What is the InChIKey of [2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate?
The InChIKey is UANGWDOPRGHSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24ClF7N4O4/c1-19-26(21-8-5-9-22(16-21)55-39(45,46)47)17-29(41)33(31(19)43)50-35-24(11-6-14-48-35)37(52)54-38(53)25-12-7-15-49-36(25)51-34-30(42)18-27(20(2)32(34)44)23-10-3-4-13-28(23)40/h3-18H,1-2H3,(H,48,50)(H,49,51).
What are the key properties of [2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate?
[2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate has a molecular weight of 781.08 g/mol, XLogP of 11.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-chlorophenyl)-2,6-difluoro-3-methylanilino]pyridine-3-carbonyl] 2-[2,6-difluoro-3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate is sourced from PubChem (CID 91265712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).