[5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate

C41H26ClF7N4O5 — CID 91168433

IUPAC[5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate
SMILESCOc1cccc(-c2cc(F)c(Nc3ncc(Cl)cc3C(=O)OC(=O)c3cc(C4CC4)cnc3Nc3c(F)cc(-c4cccc(OC(F)(F)F)c4)cc3F)c(F)c2)c1
InChIInChI=1S/C41H26ClF7N4O5/c1-56-27-6-2-4-21(10-27)23-13-31(43)36(32(44)14-23)53-38-30(17-26(42)19-51-38)40(55)57-39(54)29-12-25(20-8-9-20)18-50-37(29)52-35-33(45)15-24(16-34(35)46)22-5-3-7-28(11-22)58-41(47,48)49/h2-7,10-20H,8-9H2,1H3,(H,50,52)(H,51,53)
InChIKeyLZFBBAWKRXWGNJ-UHFFFAOYSA-N
MW823.12 g/mol
LogP11.29
Rot. Bonds11

About [5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate

[5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate (PubChem CID 91168433) has the molecular formula C41H26ClF7N4O5 and a molecular weight of 823.12 g/mol. Its IUPAC name is [5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate
PubChem CID91168433
Molecular FormulaC41H26ClF7N4O5
Molecular Weight823.12 g/mol
Exact Mass822.15
IUPAC Name[5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate
SMILESCOc1cccc(-c2cc(F)c(Nc3ncc(Cl)cc3C(=O)OC(=O)c3cc(C4CC4)cnc3Nc3c(F)cc(-c4cccc(OC(F)(F)F)c4)cc3F)c(F)c2)c1
InChIInChI=1S/C41H26ClF7N4O5/c1-56-27-6-2-4-21(10-27)23-13-31(43)36(32(44)14-23)53-38-30(17-26(42)19-51-38)40(55)57-39(54)29-12-25(20-8-9-20)18-50-37(29)52-35-33(45)15-24(16-34(35)46)22-5-3-7-28(11-22)58-41(47,48)49/h2-7,10-20H,8-9H2,1H3,(H,50,52)(H,51,53)
InChIKeyLZFBBAWKRXWGNJ-UHFFFAOYSA-N
XLogP11.29
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.12
LogP ≤ 511.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate?
The IUPAC name of [5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate (CID 91168433) is [5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate.
What is the SMILES notation for [5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate?
The canonical SMILES for [5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate is COc1cccc(-c2cc(F)c(Nc3ncc(Cl)cc3C(=O)OC(=O)c3cc(C4CC4)cnc3Nc3c(F)cc(-c4cccc(OC(F)(F)F)c4)cc3F)c(F)c2)c1.
What is the InChIKey of [5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate?
The InChIKey is LZFBBAWKRXWGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26ClF7N4O5/c1-56-27-6-2-4-21(10-27)23-13-31(43)36(32(44)14-23)53-38-30(17-26(42)19-51-38)40(55)57-39(54)29-12-25(20-8-9-20)18-50-37(29)52-35-33(45)15-24(16-34(35)46)22-5-3-7-28(11-22)58-41(47,48)49/h2-7,10-20H,8-9H2,1H3,(H,50,52)(H,51,53).
What are the key properties of [5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate?
[5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate has a molecular weight of 823.12 g/mol, XLogP of 11.29, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carbonyl] 5-cyclopropyl-2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate is sourced from PubChem (CID 91168433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).