tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate

C28H37F2N7O2SSe — CID 178144646

About tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 178144646) has the molecular formula C28H37F2N7O2SSe and a molecular weight of 652.67 g/mol. Its IUPAC name is tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 178144646
• Molecular Formula: C28H37F2N7O2SSe
• Molecular Weight: 652.67 g/mol
• Exact Mass: 653.19
• IUPAC Name: tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate
• SMILES: CC1CN(c2cc(SNC3(C)CC3)cn3c(-c4nnc(C(F)F)[se]4)c(C4CCC4)nc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H37F2N7O2SSe/c1-16-14-35(11-12-36(16)26(38)39-27(2,3)4)19-13-18(40-34-28(5)9-10-28)15-37-21(24-32-33-25(41-24)22(29)30)20(31-23(19)37)17-7-6-8-17/h13,15-17,22,34H,6-12,14H2,1-5H3
• InChIKey: RXGVJJGGOBMKBH-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate (CID 178144646) is tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate is CC1CN(c2cc(SNC3(C)CC3)cn3c(-c4nnc(C(F)F)[se]4)c(C4CCC4)nc23)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is RXGVJJGGOBMKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N7O2SSe/c1-16-14-35(11-12-36(16)26(38)39-27(2,3)4)19-13-18(40-34-28(5)9-10-28)15-37-21(24-32-33-25(41-24)22(29)30)20(31-23(19)37)17-7-6-8-17/h13,15-17,22,34H,6-12,14H2,1-5H3.

What are the key properties of tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 652.67 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-cyclobutyl-3-[5-(difluoromethyl)-1,3,4-selenadiazol-2-yl]-6-[(1-methylcyclopropyl)amino]sulfanylimidazo[1,2-a]pyridin-8-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178144646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).