[(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea

C22H19F3N4O4 — CID 162561025

IUPAC[(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea
SMILESC#C[C@@H](COc1cnc(-c2nc3ccc(OCC4CC(F)(F)C4)cc3o2)c(F)c1)NC(N)=O
InChIInChI=1S/C22H19F3N4O4/c1-2-13(28-21(26)30)11-32-15-5-16(23)19(27-9-15)20-29-17-4-3-14(6-18(17)33-20)31-10-12-7-22(24,25)8-12/h1,3-6,9,12-13H,7-8,10-11H2,(H3,26,28,30)/t13-/m0/s1
InChIKeyZSUCCNSLFMNMGM-ZDUSSCGKSA-N
MW460.41 g/mol
LogP3.50
Rot. Bonds8

About [(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea

[(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea (PubChem CID 162561025) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is [(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea
PubChem CID162561025
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name[(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea
SMILESC#C[C@@H](COc1cnc(-c2nc3ccc(OCC4CC(F)(F)C4)cc3o2)c(F)c1)NC(N)=O
InChIInChI=1S/C22H19F3N4O4/c1-2-13(28-21(26)30)11-32-15-5-16(23)19(27-9-15)20-29-17-4-3-14(6-18(17)33-20)31-10-12-7-22(24,25)8-12/h1,3-6,9,12-13H,7-8,10-11H2,(H3,26,28,30)/t13-/m0/s1
InChIKeyZSUCCNSLFMNMGM-ZDUSSCGKSA-N
XLogP3.50
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea
CID 67778683
[(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
1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea
CID 77353934
[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid
CID 67778322
N-[(2S)-1-[[2-[4-[(2,2-difluorocyclopropyl)methoxy]-3-fluorophenyl]-1,3-benzoxazol-6-yl]oxy]propan-2-yl]acetamide
CID 86731262
N-[1-[[5-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-4-fluoro-1H-pyrazol-3-yl]oxy]propan-2-yl]acetamide
CID 123858906
[(2S)-1-[[6-(6-ethoxy-1,3-benzoxazol-2-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid
CID 67778918
[(2S)-1-[[5-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-4-methyl-1,2-oxazol-3-yl]oxy]propan-2-yl]carbamic acid
CID 67777813
N-[(2S)-1-[[2-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]acetamide
CID 90354240
N-[(2S)-1-[[6-[5-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide
CID 67777812
N-[(2S)-1-[[5-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-1,2-oxazol-3-yl]oxy]propan-2-yl]acetamide
CID 67778633
N-[(2S)-1-[[6-(6-ethoxy-1,3-benzoxazol-2-yl)-3-pyridinyl]oxy]propan-2-yl]acetamide
CID 57344092

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea?
The IUPAC name of [(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea (CID 162561025) is [(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea.
What is the SMILES notation for [(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea?
The canonical SMILES for [(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea is C#C[C@@H](COc1cnc(-c2nc3ccc(OCC4CC(F)(F)C4)cc3o2)c(F)c1)NC(N)=O.
What is the InChIKey of [(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea?
The InChIKey is ZSUCCNSLFMNMGM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-2-13(28-21(26)30)11-32-15-5-16(23)19(27-9-15)20-29-17-4-3-14(6-18(17)33-20)31-10-12-7-22(24,25)8-12/h1,3-6,9,12-13H,7-8,10-11H2,(H3,26,28,30)/t13-/m0/s1.
What are the key properties of [(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea?
[(2S)-1-[[6-[6-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea has a molecular weight of 460.41 g/mol, XLogP of 3.50, 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-[(3,3-difluorocyclobutyl)methoxy]-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]but-3-yn-2-yl]urea is sourced from PubChem (CID 162561025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).