tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate

C28H28F3N5O4 — CID 131735247

About tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 131735247) has the molecular formula C28H28F3N5O4 and a molecular weight of 555.56 g/mol. Its IUPAC name is tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate
• PubChem CID: 131735247
• Molecular Formula: C28H28F3N5O4
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.21
• IUPAC Name: tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate
• SMILES: Cc1nc2cc(F)c(-c3cnc(C4(O)CN(C(=O)OC(C)(C)C)C4)nc3)cn2c1Cc1ccccc1OC(F)F
• InChI: InChI=1S/C28H28F3N5O4/c1-16-21(9-17-7-5-6-8-22(17)39-25(30)31)36-13-19(20(29)10-23(36)34-16)18-11-32-24(33-12-18)28(38)14-35(15-28)26(37)40-27(2,3)4/h5-8,10-13,25,38H,9,14-15H2,1-4H3
• InChIKey: HROFWQKJJYAKMI-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 102.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate (CID 131735247) is tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate is Cc1nc2cc(F)c(-c3cnc(C4(O)CN(C(=O)OC(C)(C)C)C4)nc3)cn2c1Cc1ccccc1OC(F)F.

What is the InChIKey of tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate?

The InChIKey is HROFWQKJJYAKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O4/c1-16-21(9-17-7-5-6-8-22(17)39-25(30)31)36-13-19(20(29)10-23(36)34-16)18-11-32-24(33-12-18)28(38)14-35(15-28)26(37)40-27(2,3)4/h5-8,10-13,25,38H,9,14-15H2,1-4H3.

What are the key properties of tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate?

tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 555.56 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 131735247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).