4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C21H16F2N4O5 — CID 10048974

IUPAC4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OC(F)(F)O4)cc2)ccn1
InChIInChI=1S/C21H16F2N4O5/c1-24-19(28)16-11-15(8-9-25-16)30-14-5-2-12(3-6-14)26-20(29)27-13-4-7-17-18(10-13)32-21(22,23)31-17/h2-11H,1H3,(H,24,28)(H2,26,27,29)
InChIKeyJEMBKTPEFGNGKQ-UHFFFAOYSA-N
MW442.38 g/mol
LogP4.20
Rot. Bonds5

About 4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 10048974) has the molecular formula C21H16F2N4O5 and a molecular weight of 442.38 g/mol. Its IUPAC name is 4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID10048974
Molecular FormulaC21H16F2N4O5
Molecular Weight442.38 g/mol
Exact Mass442.11
IUPAC Name4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OC(F)(F)O4)cc2)ccn1
InChIInChI=1S/C21H16F2N4O5/c1-24-19(28)16-11-15(8-9-25-16)30-14-5-2-12(3-6-14)26-20(29)27-13-4-7-17-18(10-13)32-21(22,23)31-17/h2-11H,1H3,(H,24,28)(H2,26,27,29)
InChIKeyJEMBKTPEFGNGKQ-UHFFFAOYSA-N
XLogP4.20
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10436350
1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 10092959
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
N-methyl-4-[3-methyl-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 59987487
4-[4-[(3-chlorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002051
4-[4-(2H-benzotriazol-5-ylcarbamoylamino)phenoxy]-N-methylpyridine-2-carboxamide
CID 10318982
4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 131953278
N-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 56931255
4-[4-[(3-cyanophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002070
N-methyl-4-[4-[[3-(2,3,3-trifluorobutan-2-yl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 157417733

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 10048974) is 4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OC(F)(F)O4)cc2)ccn1.
What is the InChIKey of 4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is JEMBKTPEFGNGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O5/c1-24-19(28)16-11-15(8-9-25-16)30-14-5-2-12(3-6-14)26-20(29)27-13-4-7-17-18(10-13)32-21(22,23)31-17/h2-11H,1H3,(H,24,28)(H2,26,27,29).
What are the key properties of 4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 442.38 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 10048974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).