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

C18H20FN5O3 — CID 70680982

IUPAC1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-fluoro-3-pyridinyl)urea
SMILESN#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(F)nc1
InChIInChI=1S/C18H20FN5O3/c19-17-6-5-14(10-23-17)24-18(26)22-8-7-21-11-15(25)12-27-16-4-2-1-3-13(16)9-20/h1-6,10,15,21,25H,7-8,11-12H2,(H2,22,24,26)/t15-/m0/s1
InChIKeySWCGVTNVCPDFQZ-HNNXBMFYSA-N
MW373.39 g/mol
LogP1.24
Rot. Bonds9

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

1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-fluoro-3-pyridinyl)urea (PubChem CID 70680982) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-fluoro-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-fluoro-3-pyridinyl)urea
PubChem CID70680982
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Name1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-fluoro-3-pyridinyl)urea
SMILESN#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(F)nc1
InChIInChI=1S/C18H20FN5O3/c19-17-6-5-14(10-23-17)24-18(26)22-8-7-21-11-15(25)12-27-16-4-2-1-3-13(16)9-20/h1-6,10,15,21,25H,7-8,11-12H2,(H2,22,24,26)/t15-/m0/s1
InChIKeySWCGVTNVCPDFQZ-HNNXBMFYSA-N
XLogP1.24
TPSA119.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-fluoro-3-pyridinyl)urea?
The IUPAC name of 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-fluoro-3-pyridinyl)urea (CID 70680982) is 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-fluoro-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-fluoro-3-pyridinyl)urea?
The canonical SMILES for 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-fluoro-3-pyridinyl)urea is N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(F)nc1.
What is the InChIKey of 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-fluoro-3-pyridinyl)urea?
The InChIKey is SWCGVTNVCPDFQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20FN5O3/c19-17-6-5-14(10-23-17)24-18(26)22-8-7-21-11-15(25)12-27-16-4-2-1-3-13(16)9-20/h1-6,10,15,21,25H,7-8,11-12H2,(H2,22,24,26)/t15-/m0/s1.
What are the key properties of 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-fluoro-3-pyridinyl)urea?
1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-fluoro-3-pyridinyl)urea has a molecular weight of 373.39 g/mol, XLogP of 1.24, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-fluoro-3-pyridinyl)urea is sourced from PubChem (CID 70680982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).