1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea

C24H23FN4O3 — CID 58020202

IUPAC1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1ccc(OCc2ccc(OC)c(-c3cccc(C#N)c3)c2F)cn1
InChIInChI=1S/C24H23FN4O3/c1-3-27-24(30)29-13-19-8-9-20(14-28-19)32-15-18-7-10-21(31-2)22(23(18)25)17-6-4-5-16(11-17)12-26/h4-11,14H,3,13,15H2,1-2H3,(H2,27,29,30)
InChIKeyXNLCQPXQUBHQBQ-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.17
Rot. Bonds8

About 1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea

1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea (PubChem CID 58020202) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea
PubChem CID58020202
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1ccc(OCc2ccc(OC)c(-c3cccc(C#N)c3)c2F)cn1
InChIInChI=1S/C24H23FN4O3/c1-3-27-24(30)29-13-19-8-9-20(14-28-19)32-15-18-7-10-21(31-2)22(23(18)25)17-6-4-5-16(11-17)12-26/h4-11,14H,3,13,15H2,1-2H3,(H2,27,29,30)
InChIKeyXNLCQPXQUBHQBQ-UHFFFAOYSA-N
XLogP4.17
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea with MolForge

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Related Compounds

N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide
CID 11329521
1-[(5-Fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(2-propan-2-yl-2,3-dihydro-1-benzofuran-5-yl)methyl]urea
CID 168284531
1-[(5-Fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]methyl]urea
CID 168286138
3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 168288588
3-[(2,2-Dimethylchromen-6-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 168292082
US10155760, Example 105
CID 118429786
US10155760, Example 103
CID 118429903
N-(3-methoxyphenyl)-7-(3-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 162651006
N-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 162660699
N-(2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 162664227
N-(3-methoxyphenyl)-7-(2-methyl-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 162664539
N-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 162671374

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea?
The IUPAC name of 1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea (CID 58020202) is 1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea is CCNC(=O)NCc1ccc(OCc2ccc(OC)c(-c3cccc(C#N)c3)c2F)cn1.
What is the InChIKey of 1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea?
The InChIKey is XNLCQPXQUBHQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-3-27-24(30)29-13-19-8-9-20(14-28-19)32-15-18-7-10-21(31-2)22(23(18)25)17-6-4-5-16(11-17)12-26/h4-11,14H,3,13,15H2,1-2H3,(H2,27,29,30).
What are the key properties of 1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea?
1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea has a molecular weight of 434.47 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea is sourced from PubChem (CID 58020202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).