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

C27H29F3N4O2 — CID 142754873

IUPAC6-methyl-1-(6-methylindolizin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1ccc2ccc(-c3ccn4c(C(C)N5CCN(CC(F)(F)F)CC5)c(C)c(C(=O)O)cc34)n2c1
InChIInChI=1S/C27H29F3N4O2/c1-17-4-5-20-6-7-23(34(20)15-17)21-8-9-33-24(21)14-22(26(35)36)18(2)25(33)19(3)32-12-10-31(11-13-32)16-27(28,29)30/h4-9,14-15,19H,10-13,16H2,1-3H3,(H,35,36)
InChIKeyPDLHNYUYGCFCPF-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.41
Rot. Bonds5

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

6-methyl-1-(6-methylindolizin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 142754873) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 6-methyl-1-(6-methylindolizin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(6-methylindolizin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID142754873
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name6-methyl-1-(6-methylindolizin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1ccc2ccc(-c3ccn4c(C(C)N5CCN(CC(F)(F)F)CC5)c(C)c(C(=O)O)cc34)n2c1
InChIInChI=1S/C27H29F3N4O2/c1-17-4-5-20-6-7-23(34(20)15-17)21-8-9-33-24(21)14-22(26(35)36)18(2)25(33)19(3)32-12-10-31(11-13-32)16-27(28,29)30/h4-9,14-15,19H,10-13,16H2,1-3H3,(H,35,36)
InChIKeyPDLHNYUYGCFCPF-UHFFFAOYSA-N
XLogP5.41
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methyl-1-(6-methylindolizin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclohexyl-3-methyl-2-(pyridin-2-yl)-1H-indole-5-carboxylic acid
CID 44416835
2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749
2-methyl-5-(2-(pyridin-4-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 54580943
3-Cyclopentyl-2-(5-fluoro-2-pyridyl)-1-methyl-indole-6-carboxylic acid
CID 514291
2-Pyridin-2-yl-6-pyridin-3-ylpyridine-4-carboxylic acid
CID 162665504
2-[6-(6-Fluoro-3-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 168275402
2-(6-Pyridin-3-yl-2-pyridinyl)pyridine-4-carboxylic acid
CID 168282305
Methyl 7-phenyl-3-pyridin-2-ylindolizine-1-carboxylate
CID 86186029
[2,2':6',2''-Terpyridine]-4,4',4''-tricarboxylic acid
CID 11233869
2,3-Dipyridin-2-ylpyridine-4-carboxylic acid
CID 56608918
2-(3-Pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid
CID 90992560
Bis(2,2'-bipyridyl-4,4'-dicarboxylate) ruthenium
CID 129664332

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(6-methylindolizin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 6-methyl-1-(6-methylindolizin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 142754873) is 6-methyl-1-(6-methylindolizin-3-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-(6-methylindolizin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 6-methyl-1-(6-methylindolizin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1ccc2ccc(-c3ccn4c(C(C)N5CCN(CC(F)(F)F)CC5)c(C)c(C(=O)O)cc34)n2c1.
What is the InChIKey of 6-methyl-1-(6-methylindolizin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is PDLHNYUYGCFCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-17-4-5-20-6-7-23(34(20)15-17)21-8-9-33-24(21)14-22(26(35)36)18(2)25(33)19(3)32-12-10-31(11-13-32)16-27(28,29)30/h4-9,14-15,19H,10-13,16H2,1-3H3,(H,35,36).
What are the key properties of 6-methyl-1-(6-methylindolizin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
6-methyl-1-(6-methylindolizin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 498.55 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(6-methylindolizin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 142754873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).