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

C24H27F3N4O3 — CID 175337015

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

1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 175337015) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
• PubChem CID: 175337015
• Molecular Formula: C24H27F3N4O3
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.20
• IUPAC Name: 1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
• SMILES: COc1cc(-c2ccn3c(C(C)N4CCN(C(F)C(F)F)CC4)c(C)c(C(=O)O)cc23)ccn1
• InChI: InChI=1S/C24H27F3N4O3/c1-14-18(24(32)33)13-19-17(16-4-6-28-20(12-16)34-3)5-7-31(19)21(14)15(2)29-8-10-30(11-9-29)23(27)22(25)26/h4-7,12-13,15,22-23H,8-11H2,1-3H3,(H,32,33)
• InChIKey: JRBMNVNEKYYNGK-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	4.26
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 1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?

The IUPAC name of 1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 175337015) is 1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

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

The canonical SMILES for 1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is COc1cc(-c2ccn3c(C(C)N4CCN(C(F)C(F)F)CC4)c(C)c(C(=O)O)cc23)ccn1.

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

The InChIKey is JRBMNVNEKYYNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-14-18(24(32)33)13-19-17(16-4-6-28-20(12-16)34-3)5-7-31(19)21(14)15(2)29-8-10-30(11-9-29)23(27)22(25)26/h4-7,12-13,15,22-23H,8-11H2,1-3H3,(H,32,33).

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

1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 476.50 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 175337015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).