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

C22H26F3N5O2 — CID 134340756

IUPAC6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2cc(-c3ccnn3C)cn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C22H26F3N5O2/c1-14-18(21(31)32)11-17-10-16(19-4-5-26-27(19)3)12-30(17)20(14)15(2)29-8-6-28(7-9-29)13-22(23,24)25/h4-5,10-12,15H,6-9,13H2,1-3H3,(H,31,32)
InChIKeyNCAAAMSWWNWNHM-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.59
Rot. Bonds5

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

6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 134340756) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID134340756
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2cc(-c3ccnn3C)cn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C22H26F3N5O2/c1-14-18(21(31)32)11-17-10-16(19-4-5-26-27(19)3)12-30(17)20(14)15(2)29-8-6-28(7-9-29)13-22(23,24)25/h4-5,10-12,15H,6-9,13H2,1-3H3,(H,31,32)
InChIKeyNCAAAMSWWNWNHM-UHFFFAOYSA-N
XLogP3.59
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 134340756) is 6-methyl-2-(2-methylpyrazol-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-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2cc(-c3ccnn3C)cn2c1C(C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is NCAAAMSWWNWNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-14-18(21(31)32)11-17-10-16(19-4-5-26-27(19)3)12-30(17)20(14)15(2)29-8-6-28(7-9-29)13-22(23,24)25/h4-5,10-12,15H,6-9,13H2,1-3H3,(H,31,32).
What are the key properties of 6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 449.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 134340756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).