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

C41H31F3N8O10 — CID 157179522

IUPAC4-[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
SMILESNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(F)cc4c3OCOC4)c(F)c2)ccn1.NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)c(F)c2)ccn1
InChIInChI=1S/C21H16F2N4O5.C20H15FN4O5/c22-12-5-11-9-30-10-31-19(11)17(6-12)27-21(29)26-16-2-1-13(7-15(16)23)32-14-3-4-25-18(8-14)20(24)28;21-14-8-12(30-13-5-6-23-16(9-13)19(22)26)2-3-15(14)25-20(27)24-11-1-4-17-18(7-11)29-10-28-17/h1-8H,9-10H2,(H2,24,28)(H2,26,27,29);1-9H,10H2,(H2,22,26)(H2,24,25,27)
InChIKeyAOKGATFJWHKEQQ-UHFFFAOYSA-N
MW852.74 g/mol
LogP7.25
Rot. Bonds10

About 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

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 (PubChem CID 157179522) has the molecular formula C41H31F3N8O10 and a molecular weight of 852.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID157179522
Molecular FormulaC41H31F3N8O10
Molecular Weight852.74 g/mol
Exact Mass852.21
IUPAC Name4-[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
SMILESNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(F)cc4c3OCOC4)c(F)c2)ccn1.NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)c(F)c2)ccn1
InChIInChI=1S/C21H16F2N4O5.C20H15FN4O5/c22-12-5-11-9-30-10-31-19(11)17(6-12)27-21(29)26-16-2-1-13(7-15(16)23)32-14-3-4-25-18(8-14)20(24)28;21-14-8-12(30-13-5-6-23-16(9-13)19(22)26)2-3-15(14)25-20(27)24-11-1-4-17-18(7-11)29-10-28-17/h1-8H,9-10H2,(H2,24,28)(H2,26,27,29);1-9H,10H2,(H2,22,26)(H2,24,25,27)
InChIKeyAOKGATFJWHKEQQ-UHFFFAOYSA-N
XLogP7.25
TPSA249.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500852.74
LogP ≤ 57.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 59987432
4-[3-fluoro-4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 87984351
4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10436350
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide;trifluoromethanesulfonic acid
CID 71511492
1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea
CID 6465931
1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea
CID 166653931
2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide
CID 141458307
4-[4-[(2,5-difluorophenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 131953293
4-[[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)phenoxy]methyl]pyridine-2-carboxamide
CID 91252221
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
CID 10435180
4-[4-[[1-(3,5-difluorophenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58385436

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(F)cc4c3OCOC4)c(F)c2)ccn1.NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)c(F)c2)ccn1.
What is the InChIKey of 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?
The InChIKey is AOKGATFJWHKEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O5.C20H15FN4O5/c22-12-5-11-9-30-10-31-19(11)17(6-12)27-21(29)26-16-2-1-13(7-15(16)23)32-14-3-4-25-18(8-14)20(24)28;21-14-8-12(30-13-5-6-23-16(9-13)19(22)26)2-3-15(14)25-20(27)24-11-1-4-17-18(7-11)29-10-28-17/h1-8H,9-10H2,(H2,24,28)(H2,26,27,29);1-9H,10H2,(H2,22,26)(H2,24,25,27).
What are the key properties of 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?
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 has a molecular weight of 852.74 g/mol, XLogP of 7.25, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157179522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).