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

C26H32F3N5O3 — CID 175336988

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

6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 175336988) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
• PubChem CID: 175336988
• Molecular Formula: C26H32F3N5O3
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.25
• IUPAC Name: 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
• SMILES: Cc1c(C(=O)O)cc2c(-c3cnn(C4CCOCC4)c3)ccn2c1C(C)N1CCN(C(F)C(F)F)CC1
• InChI: InChI=1S/C26H32F3N5O3/c1-16-21(26(35)36)13-22-20(18-14-30-34(15-18)19-4-11-37-12-5-19)3-6-33(22)23(16)17(2)31-7-9-32(10-8-31)25(29)24(27)28/h3,6,13-15,17,19,24-25H,4-5,7-12H2,1-2H3,(H,35,36)
• InChIKey: RBIIWUNZTOLFEK-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 75.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?

The IUPAC name of 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 175336988) is 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-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-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?

The canonical SMILES for 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2c(-c3cnn(C4CCOCC4)c3)ccn2c1C(C)N1CCN(C(F)C(F)F)CC1.

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

The InChIKey is RBIIWUNZTOLFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-16-21(26(35)36)13-22-20(18-14-30-34(15-18)19-4-11-37-12-5-19)3-6-33(22)23(16)17(2)31-7-9-32(10-8-31)25(29)24(27)28/h3,6,13-15,17,19,24-25H,4-5,7-12H2,1-2H3,(H,35,36).

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

6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 519.57 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 175336988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).