1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea

C28H26FN5O4S — CID 68621717

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccn34)cc2F)no1
InChIInChI=1S/C28H26FN5O4S/c1-28(2,3)24-15-25(33-38-24)32-27(35)31-22-10-7-19(13-21(22)29)23-16-30-26-14-18(11-12-34(23)26)17-5-8-20(9-6-17)39(4,36)37/h5-16H,1-4H3,(H2,31,32,33,35)
InChIKeyMSZMDNXZVXSEOW-UHFFFAOYSA-N
MW547.61 g/mol
LogP6.14
Rot. Bonds5

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea (PubChem CID 68621717) has the molecular formula C28H26FN5O4S and a molecular weight of 547.61 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea
PubChem CID68621717
Molecular FormulaC28H26FN5O4S
Molecular Weight547.61 g/mol
Exact Mass547.17
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccn34)cc2F)no1
InChIInChI=1S/C28H26FN5O4S/c1-28(2,3)24-15-25(33-38-24)32-27(35)31-22-10-7-19(13-21(22)29)23-16-30-26-14-18(11-12-34(23)26)17-5-8-20(9-6-17)39(4,36)37/h5-16H,1-4H3,(H2,31,32,33,35)
InChIKeyMSZMDNXZVXSEOW-UHFFFAOYSA-N
XLogP6.14
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea (CID 68621717) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccn34)cc2F)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
The InChIKey is MSZMDNXZVXSEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4S/c1-28(2,3)24-15-25(33-38-24)32-27(35)31-22-10-7-19(13-21(22)29)23-16-30-26-14-18(11-12-34(23)26)17-5-8-20(9-6-17)39(4,36)37/h5-16H,1-4H3,(H2,31,32,33,35).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea has a molecular weight of 547.61 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 68621717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).