6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid

C24H29F3N4O2S — CID 138733556

About 6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid

6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 138733556) has the molecular formula C24H29F3N4O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is 6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
• PubChem CID: 138733556
• Molecular Formula: C24H29F3N4O2S
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.20
• IUPAC Name: 6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
• SMILES: Cc1c(C(=O)O)cc2c(C(C)C)c(-c3cncs3)cn2c1C(C)N1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C24H29F3N4O2S/c1-14(2)21-18(20-10-28-13-34-20)11-31-19(21)9-17(23(32)33)15(3)22(31)16(4)30-7-5-29(6-8-30)12-24(25,26)27/h9-11,13-14,16H,5-8,12H2,1-4H3,(H,32,33)
• InChIKey: HABAWNYDYJONSN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 61.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?

The IUPAC name of 6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 138733556) is 6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

What is the SMILES notation for 6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?

The canonical SMILES for 6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2c(C(C)C)c(-c3cncs3)cn2c1C(C)N1CCN(CC(F)(F)F)CC1.

What is the InChIKey of 6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?

The InChIKey is HABAWNYDYJONSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2S/c1-14(2)21-18(20-10-28-13-34-20)11-31-19(21)9-17(23(32)33)15(3)22(31)16(4)30-7-5-29(6-8-30)12-24(25,26)27/h9-11,13-14,16H,5-8,12H2,1-4H3,(H,32,33).

What are the key properties of 6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?

6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 494.58 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-1-propan-2-yl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 138733556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).