6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide

C18H14BrF2N3O2 — CID 68905534

IUPAC6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(F)c3F)c2cc1Br
InChIInChI=1S/C18H14BrF2N3O2/c1-2-26-15-7-14-9(6-11(15)19)17(10(8-23-14)18(22)25)24-13-5-3-4-12(20)16(13)21/h3-8H,2H2,1H3,(H2,22,25)(H,23,24)
InChIKeyJBPROAFBSOSOIZ-UHFFFAOYSA-N
MW422.23 g/mol
LogP4.52
Rot. Bonds5

About 6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide

6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide (PubChem CID 68905534) has the molecular formula C18H14BrF2N3O2 and a molecular weight of 422.23 g/mol. Its IUPAC name is 6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide
PubChem CID68905534
Molecular FormulaC18H14BrF2N3O2
Molecular Weight422.23 g/mol
Exact Mass421.02
IUPAC Name6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(F)c3F)c2cc1Br
InChIInChI=1S/C18H14BrF2N3O2/c1-2-26-15-7-14-9(6-11(15)19)17(10(8-23-14)18(22)25)24-13-5-3-4-12(20)16(13)21/h3-8H,2H2,1H3,(H2,22,25)(H,23,24)
InChIKeyJBPROAFBSOSOIZ-UHFFFAOYSA-N
XLogP4.52
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide?
The IUPAC name of 6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide (CID 68905534) is 6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide.
What is the SMILES notation for 6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide?
The canonical SMILES for 6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(F)c3F)c2cc1Br.
What is the InChIKey of 6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide?
The InChIKey is JBPROAFBSOSOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF2N3O2/c1-2-26-15-7-14-9(6-11(15)19)17(10(8-23-14)18(22)25)24-13-5-3-4-12(20)16(13)21/h3-8H,2H2,1H3,(H2,22,25)(H,23,24).
What are the key properties of 6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide?
6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide has a molecular weight of 422.23 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide is sourced from PubChem (CID 68905534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).