4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C22H18ClFN4O5 — CID 59987432

IUPAC4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Cl)c(NC(=O)Nc3cc(F)cc4c3OCOC4)c2)ccn1
InChIInChI=1S/C22H18ClFN4O5/c1-25-21(29)19-9-15(4-5-26-19)33-14-2-3-16(23)17(8-14)27-22(30)28-18-7-13(24)6-12-10-31-11-32-20(12)18/h2-9H,10-11H2,1H3,(H,25,29)(H2,27,28,30)
InChIKeyPNPLVVUCSIRBEP-UHFFFAOYSA-N
MW472.86 g/mol
LogP4.54
Rot. Bonds5

About 4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 59987432) has the molecular formula C22H18ClFN4O5 and a molecular weight of 472.86 g/mol. Its IUPAC name is 4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID59987432
Molecular FormulaC22H18ClFN4O5
Molecular Weight472.86 g/mol
Exact Mass472.09
IUPAC Name4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Cl)c(NC(=O)Nc3cc(F)cc4c3OCOC4)c2)ccn1
InChIInChI=1S/C22H18ClFN4O5/c1-25-21(29)19-9-15(4-5-26-19)33-14-2-3-16(23)17(8-14)27-22(30)28-18-7-13(24)6-12-10-31-11-32-20(12)18/h2-9H,10-11H2,1H3,(H,25,29)(H2,27,28,30)
InChIKeyPNPLVVUCSIRBEP-UHFFFAOYSA-N
XLogP4.54
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.86
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)-3-fluorophenoxy]pyridine-2-carboxamide;4-[3-fluoro-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 157179522
4-[4-[(2,5-difluorophenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 131953293
4-[4-[(4-chloro-3-propan-2-ylphenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155808888
4-[4-[(4-chloro-3-cyclopropyloxyphenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155813322
4-[3-chloro-4-[(2-oxo-1,3-dihydroinden-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10433934
4-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155813764
4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676
4-[4-[(2-fluoro-5-iodophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743251
4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 127046492
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
N-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 56931255
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]phenoxy]-N-methylpyridine-2-carboxamide
CID 125337923

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 59987432) is 4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(Cl)c(NC(=O)Nc3cc(F)cc4c3OCOC4)c2)ccn1.
What is the InChIKey of 4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is PNPLVVUCSIRBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O5/c1-25-21(29)19-9-15(4-5-26-19)33-14-2-3-16(23)17(8-14)27-22(30)28-18-7-13(24)6-12-10-31-11-32-20(12)18/h2-9H,10-11H2,1H3,(H,25,29)(H2,27,28,30).
What are the key properties of 4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 472.86 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 59987432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).