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

C24H27F3N4O2 — CID 138733736

IUPAC6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1ncccc1-c1ccn2c(C(C)N3CCN(CC(F)(F)F)CC3)c(C)c(C(=O)O)cc12
InChIInChI=1S/C24H27F3N4O2/c1-15-20(23(32)33)13-21-19(18-5-4-7-28-16(18)2)6-8-31(21)22(15)17(3)30-11-9-29(10-12-30)14-24(25,26)27/h4-8,13,17H,9-12,14H2,1-3H3,(H,32,33)
InChIKeyYLEFCUCPRPHBDF-UHFFFAOYSA-N
MW460.50 g/mol
LogP4.56
Rot. Bonds5

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

6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 138733736) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID138733736
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1ncccc1-c1ccn2c(C(C)N3CCN(CC(F)(F)F)CC3)c(C)c(C(=O)O)cc12
InChIInChI=1S/C24H27F3N4O2/c1-15-20(23(32)33)13-21-19(18-5-4-7-28-16(18)2)6-8-31(21)22(15)17(3)30-11-9-29(10-12-30)14-24(25,26)27/h4-8,13,17H,9-12,14H2,1-3H3,(H,32,33)
InChIKeyYLEFCUCPRPHBDF-UHFFFAOYSA-N
XLogP4.56
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 138733736) is 6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.
What is the SMILES notation for 6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1ncccc1-c1ccn2c(C(C)N3CCN(CC(F)(F)F)CC3)c(C)c(C(=O)O)cc12.
What is the InChIKey of 6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is YLEFCUCPRPHBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-15-20(23(32)33)13-21-19(18-5-4-7-28-16(18)2)6-8-31(21)22(15)17(3)30-11-9-29(10-12-30)14-24(25,26)27/h4-8,13,17H,9-12,14H2,1-3H3,(H,32,33).
What are the key properties of 6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 460.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 138733736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).