propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate

C28H35F3N4O2 — CID 139312213

About propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate

propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (PubChem CID 139312213) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
• PubChem CID: 139312213
• Molecular Formula: C28H35F3N4O2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.27
• IUPAC Name: propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
• SMILES: Cc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)OC(C)C)cc23)cc(C)n1
• InChI: InChI=1S/C28H35F3N4O2/c1-17(2)37-27(36)24-15-25-23(22-13-18(3)32-19(4)14-22)7-8-35(25)26(20(24)5)21(6)34-11-9-33(10-12-34)16-28(29,30)31/h7-8,13-15,17,21H,9-12,16H2,1-6H3
• InChIKey: AHBYMGRZTORJAN-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?

The IUPAC name of propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (CID 139312213) is propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate.

What is the SMILES notation for propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?

The canonical SMILES for propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is Cc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)OC(C)C)cc23)cc(C)n1.

What is the InChIKey of propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?

The InChIKey is AHBYMGRZTORJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-17(2)37-27(36)24-15-25-23(22-13-18(3)32-19(4)14-22)7-8-35(25)26(20(24)5)21(6)34-11-9-33(10-12-34)16-28(29,30)31/h7-8,13-15,17,21H,9-12,16H2,1-6H3.

What are the key properties of propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?

propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate has a molecular weight of 516.61 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is sourced from PubChem (CID 139312213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).