6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea

C37H23F6N5O3 — CID 161478234

IUPAC6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea
SMILESNC(=O)N(c1ccc(C=O)c(-c2ccc(F)cc2)n1)c1c(F)cccc1F.O=Cc1ccc(Nc2c(F)cccc2F)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H12F3N3O2.C18H11F3N2O/c20-13-7-4-11(5-8-13)17-12(10-26)6-9-16(24-17)25(19(23)27)18-14(21)2-1-3-15(18)22;19-13-7-4-11(5-8-13)17-12(10-24)6-9-16(22-17)23-18-14(20)2-1-3-15(18)21/h1-10H,(H2,23,27);1-10H,(H,22,23)
InChIKeyWDZRIQLSQMEKBL-UHFFFAOYSA-N
MW699.61 g/mol
LogP8.92
Rot. Bonds8

About 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea

6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea (PubChem CID 161478234) has the molecular formula C37H23F6N5O3 and a molecular weight of 699.61 g/mol. Its IUPAC name is 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea.

Molecular Properties

Compound Name6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea
PubChem CID161478234
Molecular FormulaC37H23F6N5O3
Molecular Weight699.61 g/mol
Exact Mass699.17
IUPAC Name6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea
SMILESNC(=O)N(c1ccc(C=O)c(-c2ccc(F)cc2)n1)c1c(F)cccc1F.O=Cc1ccc(Nc2c(F)cccc2F)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H12F3N3O2.C18H11F3N2O/c20-13-7-4-11(5-8-13)17-12(10-26)6-9-16(24-17)25(19(23)27)18-14(21)2-1-3-15(18)22;19-13-7-4-11(5-8-13)17-12(10-24)6-9-16(22-17)23-18-14(20)2-1-3-15(18)21/h1-10H,(H2,23,27);1-10H,(H,22,23)
InChIKeyWDZRIQLSQMEKBL-UHFFFAOYSA-N
XLogP8.92
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.61
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea?
The IUPAC name of 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea (CID 161478234) is 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea.
What is the SMILES notation for 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea?
The canonical SMILES for 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea is NC(=O)N(c1ccc(C=O)c(-c2ccc(F)cc2)n1)c1c(F)cccc1F.O=Cc1ccc(Nc2c(F)cccc2F)nc1-c1ccc(F)cc1.
What is the InChIKey of 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea?
The InChIKey is WDZRIQLSQMEKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2.C18H11F3N2O/c20-13-7-4-11(5-8-13)17-12(10-26)6-9-16(24-17)25(19(23)27)18-14(21)2-1-3-15(18)22;19-13-7-4-11(5-8-13)17-12(10-24)6-9-16(22-17)23-18-14(20)2-1-3-15(18)21/h1-10H,(H2,23,27);1-10H,(H,22,23).
What are the key properties of 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea?
6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea has a molecular weight of 699.61 g/mol, XLogP of 8.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoroanilino)-2-(4-fluorophenyl)pyridine-3-carbaldehyde;1-(2,6-difluorophenyl)-1-[6-(4-fluorophenyl)-5-formyl-2-pyridinyl]urea is sourced from PubChem (CID 161478234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).