4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C25H18F4N6O4 — CID 58264103

IUPAC4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(-n4nc(F)ccc4=O)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C25H18F4N6O4/c1-30-23(37)19-13-17(10-11-31-19)39-16-5-2-14(3-6-16)32-24(38)33-15-4-7-20(18(12-15)25(27,28)29)35-22(36)9-8-21(26)34-35/h2-13H,1H3,(H,30,37)(H2,32,33,38)
InChIKeyZKIJORPCCMATKY-UHFFFAOYSA-N
MW542.45 g/mol
LogP4.58
Rot. Bonds6

About 4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 58264103) has the molecular formula C25H18F4N6O4 and a molecular weight of 542.45 g/mol. Its IUPAC name is 4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID58264103
Molecular FormulaC25H18F4N6O4
Molecular Weight542.45 g/mol
Exact Mass542.13
IUPAC Name4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(-n4nc(F)ccc4=O)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C25H18F4N6O4/c1-30-23(37)19-13-17(10-11-31-19)39-16-5-2-14(3-6-16)32-24(38)33-15-4-7-20(18(12-15)25(27,28)29)35-22(36)9-8-21(26)34-35/h2-13H,1H3,(H,30,37)(H2,32,33,38)
InChIKeyZKIJORPCCMATKY-UHFFFAOYSA-N
XLogP4.58
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.45
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[4-(2-ethenylimidazol-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58263508
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[[4-(2,4-difluoropyrimidin-5-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58264095
4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58263834
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 131953278
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;trihydrate
CID 159977993
N-methyl-4-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 142963034
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
N-methyl-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 23634270

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 58264103) is 4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(-n4nc(F)ccc4=O)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is ZKIJORPCCMATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O4/c1-30-23(37)19-13-17(10-11-31-19)39-16-5-2-14(3-6-16)32-24(38)33-15-4-7-20(18(12-15)25(27,28)29)35-22(36)9-8-21(26)34-35/h2-13H,1H3,(H,30,37)(H2,32,33,38).
What are the key properties of 4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 542.45 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-fluoro-6-oxopyridazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58264103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).