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

C23H26F3N5O2 — CID 175336965

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

6-methyl-1-(2-methylpyrimidin-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 175336965) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 6-methyl-1-(2-methylpyrimidin-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-1-(2-methylpyrimidin-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
• PubChem CID: 175336965
• Molecular Formula: C23H26F3N5O2
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.20
• IUPAC Name: 6-methyl-1-(2-methylpyrimidin-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
• SMILES: Cc1ncc(-c2ccn3c(C(C)N4CCN(C(F)C(F)F)CC4)c(C)c(C(=O)O)cc23)cn1
• InChI: InChI=1S/C23H26F3N5O2/c1-13-18(23(32)33)10-19-17(16-11-27-15(3)28-12-16)4-5-31(19)20(13)14(2)29-6-8-30(9-7-29)22(26)21(24)25/h4-5,10-12,14,21-22H,6-9H2,1-3H3,(H,32,33)
• InChIKey: ZCTCXUZCDIOVBK-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-methyl-1-(2-methylpyrimidin-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 175336965) is 6-methyl-1-(2-methylpyrimidin-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

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

The canonical SMILES for 6-methyl-1-(2-methylpyrimidin-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1ncc(-c2ccn3c(C(C)N4CCN(C(F)C(F)F)CC4)c(C)c(C(=O)O)cc23)cn1.

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

The InChIKey is ZCTCXUZCDIOVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-13-18(23(32)33)10-19-17(16-11-27-15(3)28-12-16)4-5-31(19)20(13)14(2)29-6-8-30(9-7-29)22(26)21(24)25/h4-5,10-12,14,21-22H,6-9H2,1-3H3,(H,32,33).

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

6-methyl-1-(2-methylpyrimidin-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 461.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-1-(2-methylpyrimidin-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 175336965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).