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

C21H23F3N4O2S — CID 175337000

IUPAC6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2cc(-c3cncs3)cn2c1C(C)N1CCN(C(F)C(F)F)CC1
InChIInChI=1S/C21H23F3N4O2S/c1-12-16(21(29)30)8-15-7-14(17-9-25-11-31-17)10-28(15)18(12)13(2)26-3-5-27(6-4-26)20(24)19(22)23/h7-11,13,19-20H,3-6H2,1-2H3,(H,29,30)
InChIKeyPYEMDWCKAHABAW-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.31
Rot. Bonds6

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

6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 175337000) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID175337000
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC Name6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2cc(-c3cncs3)cn2c1C(C)N1CCN(C(F)C(F)F)CC1
InChIInChI=1S/C21H23F3N4O2S/c1-12-16(21(29)30)8-15-7-14(17-9-25-11-31-17)10-28(15)18(12)13(2)26-3-5-27(6-4-26)20(24)19(22)23/h7-11,13,19-20H,3-6H2,1-2H3,(H,29,30)
InChIKeyPYEMDWCKAHABAW-UHFFFAOYSA-N
XLogP4.31
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 175337000) is 6-methyl-2-(1,3-thiazol-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-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2cc(-c3cncs3)cn2c1C(C)N1CCN(C(F)C(F)F)CC1.
What is the InChIKey of 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is PYEMDWCKAHABAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c1-12-16(21(29)30)8-15-7-14(17-9-25-11-31-17)10-28(15)18(12)13(2)26-3-5-27(6-4-26)20(24)19(22)23/h7-11,13,19-20H,3-6H2,1-2H3,(H,29,30).
What are the key properties of 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 452.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 175337000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).