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

C26H30ClF3N4O2 — CID 134340515

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

propan-2-yl 1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (PubChem CID 134340515) has the molecular formula C26H30ClF3N4O2 and a molecular weight of 523.00 g/mol. Its IUPAC name is propan-2-yl 1-(2-chloro-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-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
• PubChem CID: 134340515
• Molecular Formula: C26H30ClF3N4O2
• Molecular Weight: 523.00 g/mol
• Exact Mass: 522.20
• IUPAC Name: propan-2-yl 1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
• SMILES: Cc1c(C(=O)OC(C)C)cc2c(-c3ccnc(Cl)c3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C26H30ClF3N4O2/c1-16(2)36-25(35)21-14-22-20(19-5-7-31-23(27)13-19)6-8-34(22)24(17(21)3)18(4)33-11-9-32(10-12-33)15-26(28,29)30/h5-8,13-14,16,18H,9-12,15H2,1-4H3
• InChIKey: LHFBPGWXTYOTOO-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.00
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(2-chloro-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-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (CID 134340515) is propan-2-yl 1-(2-chloro-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-chloro-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-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is Cc1c(C(=O)OC(C)C)cc2c(-c3ccnc(Cl)c3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.

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

The InChIKey is LHFBPGWXTYOTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N4O2/c1-16(2)36-25(35)21-14-22-20(19-5-7-31-23(27)13-19)6-8-34(22)24(17(21)3)18(4)33-11-9-32(10-12-33)15-26(28,29)30/h5-8,13-14,16,18H,9-12,15H2,1-4H3.

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

propan-2-yl 1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate has a molecular weight of 523.00 g/mol, XLogP of 5.77, 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-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is sourced from PubChem (CID 134340515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).