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

C31H31F4N7O2 — CID 68621712

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-[3-(2,2,2-trifluoroethylamino)propyl]-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea (PubChem CID 68621712) has the molecular formula C31H31F4N7O2 and a molecular weight of 609.63 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-[3-(2,2,2-trifluoroethylamino)propyl]-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-[3-(2,2,2-trifluoroethylamino)propyl]-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea
• PubChem CID: 68621712
• Molecular Formula: C31H31F4N7O2
• Molecular Weight: 609.63 g/mol
• Exact Mass: 609.25
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-[3-(2,2,2-trifluoroethylamino)propyl]-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccnc(CCCNCC(F)(F)F)c5)ccn34)cc2F)no1
• InChI: InChI=1S/C31H31F4N7O2/c1-30(2,3)26-16-27(41-44-26)40-29(43)39-24-7-6-21(14-23(24)32)25-17-38-28-15-20(9-12-42(25)28)19-8-11-37-22(13-19)5-4-10-36-18-31(33,34)35/h6-9,11-17,36H,4-5,10,18H2,1-3H3,(H2,39,40,41,43)
• InChIKey: LPNUMFRFBAOWOY-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 109.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.63
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-[3-(2,2,2-trifluoroethylamino)propyl]-4-pyridinyl]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-[2-[3-(2,2,2-trifluoroethylamino)propyl]-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea (CID 68621712) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-[3-(2,2,2-trifluoroethylamino)propyl]-4-pyridinyl]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-[2-[3-(2,2,2-trifluoroethylamino)propyl]-4-pyridinyl]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-[2-[3-(2,2,2-trifluoroethylamino)propyl]-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccnc(CCCNCC(F)(F)F)c5)ccn34)cc2F)no1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-[3-(2,2,2-trifluoroethylamino)propyl]-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea?

The InChIKey is LPNUMFRFBAOWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N7O2/c1-30(2,3)26-16-27(41-44-26)40-29(43)39-24-7-6-21(14-23(24)32)25-17-38-28-15-20(9-12-42(25)28)19-8-11-37-22(13-19)5-4-10-36-18-31(33,34)35/h6-9,11-17,36H,4-5,10,18H2,1-3H3,(H2,39,40,41,43).

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-[3-(2,2,2-trifluoroethylamino)propyl]-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-[3-(2,2,2-trifluoroethylamino)propyl]-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea has a molecular weight of 609.63 g/mol, XLogP of 7.22, 9 rotatable bonds, 3 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-[2-[3-(2,2,2-trifluoroethylamino)propyl]-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 68621712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).