4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide

C23H21F3N4O3 — CID 142886768

IUPAC4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C(C)(F)F)ccc3F)cc2)ccn1
InChIInChI=1S/C23H21F3N4O3/c1-23(25,26)15-5-8-18(24)19(11-15)30-22(32)29-13-14-3-6-16(7-4-14)33-17-9-10-28-20(12-17)21(31)27-2/h3-12H,13H2,1-2H3,(H,27,31)(H2,29,30,32)
InChIKeyCZWBYTPTPGPFNO-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.81
Rot. Bonds7

About 4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 142886768) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID142886768
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C(C)(F)F)ccc3F)cc2)ccn1
InChIInChI=1S/C23H21F3N4O3/c1-23(25,26)15-5-8-18(24)19(11-15)30-22(32)29-13-14-3-6-16(7-4-14)33-17-9-10-28-20(12-17)21(31)27-2/h3-12H,13H2,1-2H3,(H,27,31)(H2,29,30,32)
InChIKeyCZWBYTPTPGPFNO-UHFFFAOYSA-N
XLogP4.81
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044840
4-[2-fluoro-4-[[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044507
4-[4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;bis(4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);bis(4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);N-methyl-4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 159371005
4-[4-[[2-[2-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-oxoethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743264
[3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate
CID 118301675
4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 118301619
N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide
CID 142886664
4-[4-[(2,5-difluorophenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 131953293
4-[4-[(2-fluoro-5-iodophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743251
methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate
CID 154296646
4-[4-[[[3-(dimethylamino)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044455
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 142886768) is 4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C(C)(F)F)ccc3F)cc2)ccn1.
What is the InChIKey of 4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is CZWBYTPTPGPFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-23(25,26)15-5-8-18(24)19(11-15)30-22(32)29-13-14-3-6-16(7-4-14)33-17-9-10-28-20(12-17)21(31)27-2/h3-12H,13H2,1-2H3,(H,27,31)(H2,29,30,32).
What are the key properties of 4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 142886768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).