[(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate

C27H25FN6O5S — CID 87518564

About [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate

[(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate (PubChem CID 87518564) has the molecular formula C27H25FN6O5S and a molecular weight of 564.60 g/mol. Its IUPAC name is [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate.

Molecular Properties

• Compound Name: [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate
• PubChem CID: 87518564
• Molecular Formula: C27H25FN6O5S
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.16
• IUPAC Name: [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate
• SMILES: CC(C)(C)c1cc(N(OS(C)(=O)=O)C(=O)Nc2ccc(-c3cnc4cc(-c5cccnc5)ccn34)cc2F)no1
• InChI: InChI=1S/C27H25FN6O5S/c1-27(2,3)23-14-25(32-38-23)34(39-40(4,36)37)26(35)31-21-8-7-18(12-20(21)28)22-16-30-24-13-17(9-11-33(22)24)19-6-5-10-29-15-19/h5-16H,1-4H3,(H,31,35)
• InChIKey: SCDMGJXJIXIICE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 131.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate?

The IUPAC name of [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate (CID 87518564) is [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate.

What is the SMILES notation for [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate?

The canonical SMILES for [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate is CC(C)(C)c1cc(N(OS(C)(=O)=O)C(=O)Nc2ccc(-c3cnc4cc(-c5cccnc5)ccn34)cc2F)no1.

What is the InChIKey of [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate?

The InChIKey is SCDMGJXJIXIICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O5S/c1-27(2,3)23-14-25(32-38-23)34(39-40(4,36)37)26(35)31-21-8-7-18(12-20(21)28)22-16-30-24-13-17(9-11-33(22)24)19-6-5-10-29-15-19/h5-16H,1-4H3,(H,31,35).

What are the key properties of [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate?

[(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate has a molecular weight of 564.60 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)phenyl]carbamoyl]amino] methanesulfonate is sourced from PubChem (CID 87518564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).