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

C21H13ClF5N3O4 — CID 154644984

IUPAC4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide
SMILESCc1c(Oc2ccc(Cl)c(F)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C21H13ClF5N3O4/c1-9-13(4-5-15(17(9)23)34-21(25,26)27)33-14-3-2-11(22)18(24)16(14)20(32)30-10-6-7-29-12(8-10)19(28)31/h2-8H,1H3,(H2,28,31)(H,29,30,32)
InChIKeyZFSZHTUDTCLDEX-UHFFFAOYSA-N
MW501.80 g/mol
LogP5.36
Rot. Bonds6

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

4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide (PubChem CID 154644984) has the molecular formula C21H13ClF5N3O4 and a molecular weight of 501.80 g/mol. Its IUPAC name is 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide
PubChem CID154644984
Molecular FormulaC21H13ClF5N3O4
Molecular Weight501.80 g/mol
Exact Mass501.05
IUPAC Name4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide
SMILESCc1c(Oc2ccc(Cl)c(F)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C21H13ClF5N3O4/c1-9-13(4-5-15(17(9)23)34-21(25,26)27)33-14-3-2-11(22)18(24)16(14)20(32)30-10-6-7-29-12(8-10)19(28)31/h2-8H,1H3,(H2,28,31)(H,29,30,32)
InChIKeyZFSZHTUDTCLDEX-UHFFFAOYSA-N
XLogP5.36
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.80
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide (CID 154644984) is 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide is Cc1c(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-methyl-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?
The InChIKey is ZFSZHTUDTCLDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF5N3O4/c1-9-13(4-5-15(17(9)23)34-21(25,26)27)33-14-3-2-11(22)18(24)16(14)20(32)30-10-6-7-29-12(8-10)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-methyl-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?
4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide has a molecular weight of 501.80 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-2-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 154644984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).