tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate

C27H29F2N7O4 — CID 156840609

About tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate (PubChem CID 156840609) has the molecular formula C27H29F2N7O4 and a molecular weight of 553.57 g/mol. Its IUPAC name is tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate
• PubChem CID: 156840609
• Molecular Formula: C27H29F2N7O4
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.22
• IUPAC Name: tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)N(Cc2cn3ccc(-c4nnc(C(F)F)o4)cc3n2)c2ccccc2)CC1
• InChI: InChI=1S/C27H29F2N7O4/c1-27(2,3)40-26(38)34-13-11-33(12-14-34)25(37)36(20-7-5-4-6-8-20)17-19-16-35-10-9-18(15-21(35)30-19)23-31-32-24(39-23)22(28)29/h4-10,15-16,22H,11-14,17H2,1-3H3
• InChIKey: QAEAFPGYSPMLER-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 109.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate (CID 156840609) is tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)N(Cc2cn3ccc(-c4nnc(C(F)F)o4)cc3n2)c2ccccc2)CC1.

What is the InChIKey of tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate?

The InChIKey is QAEAFPGYSPMLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O4/c1-27(2,3)40-26(38)34-13-11-33(12-14-34)25(37)36(20-7-5-4-6-8-20)17-19-16-35-10-9-18(15-21(35)30-19)23-31-32-24(39-23)22(28)29/h4-10,15-16,22H,11-14,17H2,1-3H3.

What are the key properties of tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate?

tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 553.57 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 156840609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).