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

C26H31F3N4O2 — CID 134340752

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

6-methyl-1-(2-propan-2-yl-4-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 134340752) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 6-methyl-1-(2-propan-2-yl-4-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-1-(2-propan-2-yl-4-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
• PubChem CID: 134340752
• Molecular Formula: C26H31F3N4O2
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.24
• IUPAC Name: 6-methyl-1-(2-propan-2-yl-4-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
• SMILES: Cc1c(C(=O)O)cc2c(-c3ccnc(C(C)C)c3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C26H31F3N4O2/c1-16(2)22-13-19(5-7-30-22)20-6-8-33-23(20)14-21(25(34)35)17(3)24(33)18(4)32-11-9-31(10-12-32)15-26(27,28)29/h5-8,13-14,16,18H,9-12,15H2,1-4H3,(H,34,35)
• InChIKey: QKEKNXVTUKQTRO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 61.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-methyl-1-(2-propan-2-yl-4-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 134340752) is 6-methyl-1-(2-propan-2-yl-4-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

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

The canonical SMILES for 6-methyl-1-(2-propan-2-yl-4-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2c(-c3ccnc(C(C)C)c3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.

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

The InChIKey is QKEKNXVTUKQTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c1-16(2)22-13-19(5-7-30-22)20-6-8-33-23(20)14-21(25(34)35)17(3)24(33)18(4)32-11-9-31(10-12-32)15-26(27,28)29/h5-8,13-14,16,18H,9-12,15H2,1-4H3,(H,34,35).

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

6-methyl-1-(2-propan-2-yl-4-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 488.55 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-1-(2-propan-2-yl-4-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 134340752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).