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

C28H27FN6O5S — CID 87519025

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

[(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-[7-(2-methyl-4-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] methanesulfonate (PubChem CID 87519025) has the molecular formula C28H27FN6O5S and a molecular weight of 578.63 g/mol. Its IUPAC name is [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-[7-(2-methyl-4-pyridinyl)imidazo[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-(2-methyl-4-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] methanesulfonate
• PubChem CID: 87519025
• Molecular Formula: C28H27FN6O5S
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.17
• IUPAC Name: [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-[7-(2-methyl-4-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] methanesulfonate
• SMILES: Cc1cc(-c2ccn3c(-c4ccc(NC(=O)N(OS(C)(=O)=O)c5cc(C(C)(C)C)on5)c(F)c4)cnc3c2)ccn1
• InChI: InChI=1S/C28H27FN6O5S/c1-17-12-18(8-10-30-17)19-9-11-34-23(16-31-25(34)14-19)20-6-7-22(21(29)13-20)32-27(36)35(40-41(5,37)38)26-15-24(39-33-26)28(2,3)4/h6-16H,1-5H3,(H,32,36)
• InChIKey: XKMJCPNGUTXTSR-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 131.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	5.73
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-(2-methyl-4-pyridinyl)imidazo[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-(2-methyl-4-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] methanesulfonate (CID 87519025) is [(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-[7-(2-methyl-4-pyridinyl)imidazo[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-(2-methyl-4-pyridinyl)imidazo[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-(2-methyl-4-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] methanesulfonate is Cc1cc(-c2ccn3c(-c4ccc(NC(=O)N(OS(C)(=O)=O)c5cc(C(C)(C)C)on5)c(F)c4)cnc3c2)ccn1.

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

The InChIKey is XKMJCPNGUTXTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O5S/c1-17-12-18(8-10-30-17)19-9-11-34-23(16-31-25(34)14-19)20-6-7-22(21(29)13-20)32-27(36)35(40-41(5,37)38)26-15-24(39-33-26)28(2,3)4/h6-16H,1-5H3,(H,32,36).

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

[(5-tert-butyl-1,2-oxazol-3-yl)-[[2-fluoro-4-[7-(2-methyl-4-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] methanesulfonate has a molecular weight of 578.63 g/mol, XLogP of 5.73, 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-(2-methyl-4-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] methanesulfonate is sourced from PubChem (CID 87519025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).