4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide

C21H12F7N3O5 — CID 154644936

IUPAC4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide
SMILESCOc1c(Oc2cc(F)c(F)c(F)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C21H12F7N3O5/c1-34-18-12(3-2-11(16(18)24)36-21(26,27)28)35-13-7-9(22)15(23)17(25)14(13)20(33)31-8-4-5-30-10(6-8)19(29)32/h2-7H,1H3,(H2,29,32)(H,30,31,33)
InChIKeyLKYWOBUUVJCLGC-UHFFFAOYSA-N
MW519.33 g/mol
LogP4.69
Rot. Bonds7

About 4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide

4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide (PubChem CID 154644936) has the molecular formula C21H12F7N3O5 and a molecular weight of 519.33 g/mol. Its IUPAC name is 4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide
PubChem CID154644936
Molecular FormulaC21H12F7N3O5
Molecular Weight519.33 g/mol
Exact Mass519.07
IUPAC Name4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide
SMILESCOc1c(Oc2cc(F)c(F)c(F)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C21H12F7N3O5/c1-34-18-12(3-2-11(16(18)24)36-21(26,27)28)35-13-7-9(22)15(23)17(25)14(13)20(33)31-8-4-5-30-10(6-8)19(29)32/h2-7H,1H3,(H2,29,32)(H,30,31,33)
InChIKeyLKYWOBUUVJCLGC-UHFFFAOYSA-N
XLogP4.69
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.33
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide (CID 154644936) is 4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide is COc1c(Oc2cc(F)c(F)c(F)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F.
What is the InChIKey of 4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?
The InChIKey is LKYWOBUUVJCLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F7N3O5/c1-34-18-12(3-2-11(16(18)24)36-21(26,27)28)35-13-7-9(22)15(23)17(25)14(13)20(33)31-8-4-5-30-10(6-8)19(29)32/h2-7H,1H3,(H2,29,32)(H,30,31,33).
What are the key properties of 4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?
4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide has a molecular weight of 519.33 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,3,4-trifluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 154644936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).