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

C21H13ClF5N3O5 — CID 154644925

IUPAC4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide
SMILESCOc1c(Oc2ccc(Cl)c(F)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C21H13ClF5N3O5/c1-33-18-14(5-4-13(17(18)24)35-21(25,26)27)34-12-3-2-10(22)16(23)15(12)20(32)30-9-6-7-29-11(8-9)19(28)31/h2-8H,1H3,(H2,28,31)(H,29,30,32)
InChIKeyYDCIIXAIQTZAJL-UHFFFAOYSA-N
MW517.79 g/mol
LogP5.06
Rot. Bonds7

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

4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide (PubChem CID 154644925) has the molecular formula C21H13ClF5N3O5 and a molecular weight of 517.79 g/mol. Its IUPAC name is 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide
PubChem CID154644925
Molecular FormulaC21H13ClF5N3O5
Molecular Weight517.79 g/mol
Exact Mass517.05
IUPAC Name4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide
SMILESCOc1c(Oc2ccc(Cl)c(F)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C21H13ClF5N3O5/c1-33-18-14(5-4-13(17(18)24)35-21(25,26)27)34-12-3-2-10(22)16(23)15(12)20(32)30-9-6-7-29-11(8-9)19(28)31/h2-8H,1H3,(H2,28,31)(H,29,30,32)
InChIKeyYDCIIXAIQTZAJL-UHFFFAOYSA-N
XLogP5.06
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.79
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide (CID 154644925) is 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide is COc1c(Oc2ccc(Cl)c(F)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F.
What is the InChIKey of 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?
The InChIKey is YDCIIXAIQTZAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF5N3O5/c1-33-18-14(5-4-13(17(18)24)35-21(25,26)27)34-12-3-2-10(22)16(23)15(12)20(32)30-9-6-7-29-11(8-9)19(28)31/h2-8H,1H3,(H2,28,31)(H,29,30,32).
What are the key properties of 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?
4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide has a molecular weight of 517.79 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 154644925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).