1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea

C22H19F2N5O2 — CID 55796598

IUPAC1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea
SMILESN#Cc1c(F)cccc1NCCNC(=O)NCc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C22H19F2N5O2/c23-16-5-7-17(8-6-16)31-21-9-4-15(13-28-21)14-29-22(30)27-11-10-26-20-3-1-2-19(24)18(20)12-25/h1-9,13,26H,10-11,14H2,(H2,27,29,30)
InChIKeySGEQSDHDQAGPMP-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.94
Rot. Bonds8

About 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea

1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea (PubChem CID 55796598) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea
PubChem CID55796598
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea
SMILESN#Cc1c(F)cccc1NCCNC(=O)NCc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C22H19F2N5O2/c23-16-5-7-17(8-6-16)31-21-9-4-15(13-28-21)14-29-22(30)27-11-10-26-20-3-1-2-19(24)18(20)12-25/h1-9,13,26H,10-11,14H2,(H2,27,29,30)
InChIKeySGEQSDHDQAGPMP-UHFFFAOYSA-N
XLogP3.94
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea (CID 55796598) is 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea is N#Cc1c(F)cccc1NCCNC(=O)NCc1ccc(Oc2ccc(F)cc2)nc1.
What is the InChIKey of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea?
The InChIKey is SGEQSDHDQAGPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c23-16-5-7-17(8-6-16)31-21-9-4-15(13-28-21)14-29-22(30)27-11-10-26-20-3-1-2-19(24)18(20)12-25/h1-9,13,26H,10-11,14H2,(H2,27,29,30).
What are the key properties of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea?
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea has a molecular weight of 423.42 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 55796598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).