[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea

C20H21FN4O4 — CID 67778683

IUPAC[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea
SMILESC[C@@H](COc1cnc(-c2nc3ccc(OCC4CC4)cc3o2)c(F)c1)NC(N)=O
InChIInChI=1S/C20H21FN4O4/c1-11(24-20(22)26)9-27-14-6-15(21)18(23-8-14)19-25-16-5-4-13(7-17(16)29-19)28-10-12-2-3-12/h4-8,11-12H,2-3,9-10H2,1H3,(H3,22,24,26)/t11-/m0/s1
InChIKeyGNKQWWAERSOERA-NSHDSACASA-N
MW400.41 g/mol
LogP3.25
Rot. Bonds8

About [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea

[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea (PubChem CID 67778683) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea
PubChem CID67778683
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea
SMILESC[C@@H](COc1cnc(-c2nc3ccc(OCC4CC4)cc3o2)c(F)c1)NC(N)=O
InChIInChI=1S/C20H21FN4O4/c1-11(24-20(22)26)9-27-14-6-15(21)18(23-8-14)19-25-16-5-4-13(7-17(16)29-19)28-10-12-2-3-12/h4-8,11-12H,2-3,9-10H2,1H3,(H3,22,24,26)/t11-/m0/s1
InChIKeyGNKQWWAERSOERA-NSHDSACASA-N
XLogP3.25
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea?
The IUPAC name of [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea (CID 67778683) is [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea?
The canonical SMILES for [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea is C[C@@H](COc1cnc(-c2nc3ccc(OCC4CC4)cc3o2)c(F)c1)NC(N)=O.
What is the InChIKey of [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea?
The InChIKey is GNKQWWAERSOERA-NSHDSACASA-N. The full InChI is InChI=1S/C20H21FN4O4/c1-11(24-20(22)26)9-27-14-6-15(21)18(23-8-14)19-25-16-5-4-13(7-17(16)29-19)28-10-12-2-3-12/h4-8,11-12H,2-3,9-10H2,1H3,(H3,22,24,26)/t11-/m0/s1.
What are the key properties of [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea?
[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea has a molecular weight of 400.41 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea is sourced from PubChem (CID 67778683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).