1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea

C17H16FN3O2 — CID 100700326

IUPAC1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea
SMILESC[C@H](NC(=O)NCc1ccncc1)c1cc2cc(F)ccc2o1
InChIInChI=1S/C17H16FN3O2/c1-11(16-9-13-8-14(18)2-3-15(13)23-16)21-17(22)20-10-12-4-6-19-7-5-12/h2-9,11H,10H2,1H3,(H2,20,21,22)/t11-/m0/s1
InChIKeyGDXHMLSAPCRRHX-NSHDSACASA-N
MW313.33 g/mol
LogP3.53
Rot. Bonds4

About 1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea

1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 100700326) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID100700326
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea
SMILESC[C@H](NC(=O)NCc1ccncc1)c1cc2cc(F)ccc2o1
InChIInChI=1S/C17H16FN3O2/c1-11(16-9-13-8-14(18)2-3-15(13)23-16)21-17(22)20-10-12-4-6-19-7-5-12/h2-9,11H,10H2,1H3,(H2,20,21,22)/t11-/m0/s1
InChIKeyGDXHMLSAPCRRHX-NSHDSACASA-N
XLogP3.53
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea (CID 100700326) is 1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea is C[C@H](NC(=O)NCc1ccncc1)c1cc2cc(F)ccc2o1.
What is the InChIKey of 1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is GDXHMLSAPCRRHX-NSHDSACASA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-11(16-9-13-8-14(18)2-3-15(13)23-16)21-17(22)20-10-12-4-6-19-7-5-12/h2-9,11H,10H2,1H3,(H2,20,21,22)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea?
1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 313.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 100700326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).