1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea

C20H24FN5O4 — CID 70683108

IUPAC1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea
SMILESN#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(OCCF)nc1
InChIInChI=1S/C20H24FN5O4/c21-7-10-29-19-6-5-16(12-25-19)26-20(28)24-9-8-23-13-17(27)14-30-18-4-2-1-3-15(18)11-22/h1-6,12,17,23,27H,7-10,13-14H2,(H2,24,26,28)/t17-/m0/s1
InChIKeyJEECOISCSCQYPO-KRWDZBQOSA-N
MW417.44 g/mol
LogP1.45
Rot. Bonds12

About 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea

1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea (PubChem CID 70683108) has the molecular formula C20H24FN5O4 and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea
PubChem CID70683108
Molecular FormulaC20H24FN5O4
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea
SMILESN#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(OCCF)nc1
InChIInChI=1S/C20H24FN5O4/c21-7-10-29-19-6-5-16(12-25-19)26-20(28)24-9-8-23-13-17(27)14-30-18-4-2-1-3-15(18)11-22/h1-6,12,17,23,27H,7-10,13-14H2,(H2,24,26,28)/t17-/m0/s1
InChIKeyJEECOISCSCQYPO-KRWDZBQOSA-N
XLogP1.45
TPSA128.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea?
The IUPAC name of 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea (CID 70683108) is 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea is N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(OCCF)nc1.
What is the InChIKey of 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea?
The InChIKey is JEECOISCSCQYPO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24FN5O4/c21-7-10-29-19-6-5-16(12-25-19)26-20(28)24-9-8-23-13-17(27)14-30-18-4-2-1-3-15(18)11-22/h1-6,12,17,23,27H,7-10,13-14H2,(H2,24,26,28)/t17-/m0/s1.
What are the key properties of 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea?
1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea has a molecular weight of 417.44 g/mol, XLogP of 1.45, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-[6-(2-fluoroethoxy)-3-pyridinyl]urea is sourced from PubChem (CID 70683108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).