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

C21H24F3N5O2 — CID 134340834

IUPAC6-methyl-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(-c3ccn[nH]3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H24F3N5O2/c1-13-16(20(30)31)11-18-15(17-3-5-25-26-17)4-6-29(18)19(13)14(2)28-9-7-27(8-10-28)12-21(22,23)24/h3-6,11,14H,7-10,12H2,1-2H3,(H,25,26)(H,30,31)
InChIKeyWYPSCCXPLNVQLC-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.58
Rot. Bonds5

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

6-methyl-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 134340834) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 6-methyl-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID134340834
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name6-methyl-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(-c3ccn[nH]3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H24F3N5O2/c1-13-16(20(30)31)11-18-15(17-3-5-25-26-17)4-6-29(18)19(13)14(2)28-9-7-27(8-10-28)12-21(22,23)24/h3-6,11,14H,7-10,12H2,1-2H3,(H,25,26)(H,30,31)
InChIKeyWYPSCCXPLNVQLC-UHFFFAOYSA-N
XLogP3.58
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 6-methyl-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 134340834) is 6-methyl-1-(1H-pyrazol-5-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-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 6-methyl-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2c(-c3ccn[nH]3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 6-methyl-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is WYPSCCXPLNVQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-13-16(20(30)31)11-18-15(17-3-5-25-26-17)4-6-29(18)19(13)14(2)28-9-7-27(8-10-28)12-21(22,23)24/h3-6,11,14H,7-10,12H2,1-2H3,(H,25,26)(H,30,31).
What are the key properties of 6-methyl-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
6-methyl-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 435.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 134340834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).