[4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid

C21H16F2N4O5 — CID 23153247

IUPAC[4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid
SMILESO=C(O)Nc1cc(Oc2ccc(NC(=O)CC(=O)Nc3ccc(F)cc3)c(F)c2)ccn1
InChIInChI=1S/C21H16F2N4O5/c22-12-1-3-13(4-2-12)25-19(28)11-20(29)26-17-6-5-14(9-16(17)23)32-15-7-8-24-18(10-15)27-21(30)31/h1-10H,11H2,(H,24,27)(H,25,28)(H,26,29)(H,30,31)
InChIKeyWJGJFNUTAMFMGK-UHFFFAOYSA-N
MW442.38 g/mol
LogP4.21
Rot. Bonds7

About [4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid

[4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid (PubChem CID 23153247) has the molecular formula C21H16F2N4O5 and a molecular weight of 442.38 g/mol. Its IUPAC name is [4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid
PubChem CID23153247
Molecular FormulaC21H16F2N4O5
Molecular Weight442.38 g/mol
Exact Mass442.11
IUPAC Name[4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid
SMILESO=C(O)Nc1cc(Oc2ccc(NC(=O)CC(=O)Nc3ccc(F)cc3)c(F)c2)ccn1
InChIInChI=1S/C21H16F2N4O5/c22-12-1-3-13(4-2-12)25-19(28)11-20(29)26-17-6-5-14(9-16(17)23)32-15-7-8-24-18(10-15)27-21(30)31/h1-10H,11H2,(H,24,27)(H,25,28)(H,26,29)(H,30,31)
InChIKeyWJGJFNUTAMFMGK-UHFFFAOYSA-N
XLogP4.21
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-N'-[2-methyl-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]propanediamide
CID 23153588
N'-(2,4-difluorophenyl)-N-(4-fluorophenyl)propanediamide
CID 108954847
N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide
CID 23153165
N-[[4-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59011619
N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride
CID 131730212
1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 59597014
1-N'-[4-[[2-[[3-(azetidin-1-yl)propyl-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 59596904
N'-(2-fluorophenyl)-N-(4-phenoxyphenyl)propanediamide
CID 108954775
1-N'-[2-fluoro-4-[[2-[(4-methoxypiperidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 59596955
N'-(2,4-difluorophenyl)-N-(4-fluorophenyl)butanediamide
CID 670678
N-[4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233698
N-[4-[3-fluoro-4-(methylaminomethylamino)phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 134409049

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid?
The IUPAC name of [4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid (CID 23153247) is [4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid.
What is the SMILES notation for [4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid?
The canonical SMILES for [4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid is O=C(O)Nc1cc(Oc2ccc(NC(=O)CC(=O)Nc3ccc(F)cc3)c(F)c2)ccn1.
What is the InChIKey of [4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid?
The InChIKey is WJGJFNUTAMFMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O5/c22-12-1-3-13(4-2-12)25-19(28)11-20(29)26-17-6-5-14(9-16(17)23)32-15-7-8-24-18(10-15)27-21(30)31/h1-10H,11H2,(H,24,27)(H,25,28)(H,26,29)(H,30,31).
What are the key properties of [4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid?
[4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid has a molecular weight of 442.38 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 23153247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).