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

C21H21F3N4O4 — CID 67778803

IUPAC[(2S)-1-[[6-[6-[2-(2,2-difluorocyclopropyl)ethoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea
SMILESC[C@@H](COc1cnc(-c2nc3ccc(OCCC4CC4(F)F)cc3o2)c(F)c1)NC(N)=O
InChIInChI=1S/C21H21F3N4O4/c1-11(27-20(25)29)10-31-14-6-15(22)18(26-9-14)19-28-16-3-2-13(7-17(16)32-19)30-5-4-12-8-21(12,23)24/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3,(H3,25,27,29)/t11-,12?/m0/s1
InChIKeyHHNIEJFWJYGFAN-PXYINDEMSA-N
MW450.42 g/mol
LogP3.89
Rot. Bonds9

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

[(2S)-1-[[6-[6-[2-(2,2-difluorocyclopropyl)ethoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea (PubChem CID 67778803) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is [(2S)-1-[[6-[6-[2-(2,2-difluorocyclopropyl)ethoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[[6-[6-[2-(2,2-difluorocyclopropyl)ethoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea
PubChem CID67778803
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name[(2S)-1-[[6-[6-[2-(2,2-difluorocyclopropyl)ethoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea
SMILESC[C@@H](COc1cnc(-c2nc3ccc(OCCC4CC4(F)F)cc3o2)c(F)c1)NC(N)=O
InChIInChI=1S/C21H21F3N4O4/c1-11(27-20(25)29)10-31-14-6-15(22)18(26-9-14)19-28-16-3-2-13(7-17(16)32-19)30-5-4-12-8-21(12,23)24/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3,(H3,25,27,29)/t11-,12?/m0/s1
InChIKeyHHNIEJFWJYGFAN-PXYINDEMSA-N
XLogP3.89
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.89
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-[2-(2,2-difluorocyclopropyl)ethoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea?
The IUPAC name of [(2S)-1-[[6-[6-[2-(2,2-difluorocyclopropyl)ethoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea (CID 67778803) is [(2S)-1-[[6-[6-[2-(2,2-difluorocyclopropyl)ethoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[[6-[6-[2-(2,2-difluorocyclopropyl)ethoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea?
The canonical SMILES for [(2S)-1-[[6-[6-[2-(2,2-difluorocyclopropyl)ethoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea is C[C@@H](COc1cnc(-c2nc3ccc(OCCC4CC4(F)F)cc3o2)c(F)c1)NC(N)=O.
What is the InChIKey of [(2S)-1-[[6-[6-[2-(2,2-difluorocyclopropyl)ethoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea?
The InChIKey is HHNIEJFWJYGFAN-PXYINDEMSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-11(27-20(25)29)10-31-14-6-15(22)18(26-9-14)19-28-16-3-2-13(7-17(16)32-19)30-5-4-12-8-21(12,23)24/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3,(H3,25,27,29)/t11-,12?/m0/s1.
What are the key properties of [(2S)-1-[[6-[6-[2-(2,2-difluorocyclopropyl)ethoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea?
[(2S)-1-[[6-[6-[2-(2,2-difluorocyclopropyl)ethoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea has a molecular weight of 450.42 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[6-[6-[2-(2,2-difluorocyclopropyl)ethoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea is sourced from PubChem (CID 67778803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).