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

C25H29F3N4O2 — CID 134340699

IUPAC1-(2-ethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCCc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)O)cc23)ccn1
InChIInChI=1S/C25H29F3N4O2/c1-4-19-13-18(5-7-29-19)20-6-8-32-22(20)14-21(24(33)34)16(2)23(32)17(3)31-11-9-30(10-12-31)15-25(26,27)28/h5-8,13-14,17H,4,9-12,15H2,1-3H3,(H,33,34)
InChIKeyATSBYSJDKZDSIZ-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.81
Rot. Bonds6

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

1-(2-ethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 134340699) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 1-(2-ethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID134340699
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name1-(2-ethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCCc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)O)cc23)ccn1
InChIInChI=1S/C25H29F3N4O2/c1-4-19-13-18(5-7-29-19)20-6-8-32-22(20)14-21(24(33)34)16(2)23(32)17(3)31-11-9-30(10-12-31)15-25(26,27)28/h5-8,13-14,17H,4,9-12,15H2,1-3H3,(H,33,34)
InChIKeyATSBYSJDKZDSIZ-UHFFFAOYSA-N
XLogP4.81
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 1-(2-ethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 134340699) is 1-(2-ethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.
What is the SMILES notation for 1-(2-ethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 1-(2-ethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is CCc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)O)cc23)ccn1.
What is the InChIKey of 1-(2-ethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is ATSBYSJDKZDSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c1-4-19-13-18(5-7-29-19)20-6-8-32-22(20)14-21(24(33)34)16(2)23(32)17(3)31-11-9-30(10-12-31)15-25(26,27)28/h5-8,13-14,17H,4,9-12,15H2,1-3H3,(H,33,34).
What are the key properties of 1-(2-ethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
1-(2-ethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 474.53 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 134340699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).