1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea

C25H23F3N4O3 — CID 123702029

IUPAC1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea
SMILESCC(F)(F)c1cncc(NC(=O)Nc2ccc(Oc3ccnc(CCC(=O)C4CC4)c3)c(F)c2)c1
InChIInChI=1S/C25H23F3N4O3/c1-25(27,28)16-10-19(14-29-13-16)32-24(34)31-18-5-7-23(21(26)12-18)35-20-8-9-30-17(11-20)4-6-22(33)15-2-3-15/h5,7-15H,2-4,6H2,1H3,(H2,31,32,34)
InChIKeyAVEMCSJLXOZCKG-UHFFFAOYSA-N
MW484.48 g/mol
LogP6.08
Rot. Bonds9

About 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea

1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea (PubChem CID 123702029) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea
PubChem CID123702029
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea
SMILESCC(F)(F)c1cncc(NC(=O)Nc2ccc(Oc3ccnc(CCC(=O)C4CC4)c3)c(F)c2)c1
InChIInChI=1S/C25H23F3N4O3/c1-25(27,28)16-10-19(14-29-13-16)32-24(34)31-18-5-7-23(21(26)12-18)35-20-8-9-30-17(11-20)4-6-22(33)15-2-3-15/h5,7-15H,2-4,6H2,1H3,(H2,31,32,34)
InChIKeyAVEMCSJLXOZCKG-UHFFFAOYSA-N
XLogP6.08
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea with MolForge

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Related Compounds

1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea
CID 123622116
1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea
CID 123960233
1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]phenyl]-3-[4-(1,1-difluoroethyl)-2-pyridinyl]urea
CID 123402252
N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 158140478
N-[4-[2-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233803
ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
CID 118233511
N-[4-[2-fluoro-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233904
N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233810
N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233969
N-[4-[4-[[3-(1,1-difluoroethyl)-4-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118234021
1-[4-[(2-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]urea
CID 23634342
1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 66729314

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea (CID 123702029) is 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea is CC(F)(F)c1cncc(NC(=O)Nc2ccc(Oc3ccnc(CCC(=O)C4CC4)c3)c(F)c2)c1.
What is the InChIKey of 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea?
The InChIKey is AVEMCSJLXOZCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-25(27,28)16-10-19(14-29-13-16)32-24(34)31-18-5-7-23(21(26)12-18)35-20-8-9-30-17(11-20)4-6-22(33)15-2-3-15/h5,7-15H,2-4,6H2,1H3,(H2,31,32,34).
What are the key properties of 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea?
1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea has a molecular weight of 484.48 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea is sourced from PubChem (CID 123702029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).