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

C20H17FN6O2 — CID 55743637

IUPAC1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea
SMILESN#Cc1cccnc1NCCNC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C20H17FN6O2/c21-15-3-6-17(7-4-15)29-18-8-5-16(13-26-18)27-20(28)25-11-10-24-19-14(12-22)2-1-9-23-19/h1-9,13H,10-11H2,(H,23,24)(H2,25,27,28)
InChIKeyFBDOELMMVIPARA-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.51
Rot. Bonds7

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

1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea (PubChem CID 55743637) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea
PubChem CID55743637
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea
SMILESN#Cc1cccnc1NCCNC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C20H17FN6O2/c21-15-3-6-17(7-4-15)29-18-8-5-16(13-26-18)27-20(28)25-11-10-24-19-14(12-22)2-1-9-23-19/h1-9,13H,10-11H2,(H,23,24)(H2,25,27,28)
InChIKeyFBDOELMMVIPARA-UHFFFAOYSA-N
XLogP3.51
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea
CID 47066721
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-difluorobenzamide
CID 60556332
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea
CID 43813688
1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-(4-fluorophenyl)urea
CID 2814280
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea
CID 55796598
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea
CID 55770075
1-[6-(4-fluorophenoxy)-3-pyridinyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 86994318
1-[3-(4-fluorophenoxy)propyl]-3-(4-pyrimidin-2-yloxyphenyl)urea
CID 86870027
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(1-cyclopropylethyl)urea
CID 47240884
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide
CID 71940540
1-(3-cyano-2-pyridinyl)-3-phenylurea
CID 110472230
2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]benzamide
CID 46443949

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea?
The IUPAC name of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea (CID 55743637) is 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea is N#Cc1cccnc1NCCNC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1.
What is the InChIKey of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea?
The InChIKey is FBDOELMMVIPARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c21-15-3-6-17(7-4-15)29-18-8-5-16(13-26-18)27-20(28)25-11-10-24-19-14(12-22)2-1-9-23-19/h1-9,13H,10-11H2,(H,23,24)(H2,25,27,28).
What are the key properties of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea?
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea has a molecular weight of 392.39 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea is sourced from PubChem (CID 55743637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).