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

C24H27F3N4O3 — CID 134340983

IUPAC1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCOc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)O)cc23)ccn1
InChIInChI=1S/C24H27F3N4O3/c1-15-19(23(32)33)13-20-18(17-4-6-28-21(12-17)34-3)5-7-31(20)22(15)16(2)30-10-8-29(9-11-30)14-24(25,26)27/h4-7,12-13,16H,8-11,14H2,1-3H3,(H,32,33)
InChIKeyOZUXQHNFSHVXDL-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.26
Rot. Bonds6

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

1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 134340983) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID134340983
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCOc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)O)cc23)ccn1
InChIInChI=1S/C24H27F3N4O3/c1-15-19(23(32)33)13-20-18(17-4-6-28-21(12-17)34-3)5-7-31(20)22(15)16(2)30-10-8-29(9-11-30)14-24(25,26)27/h4-7,12-13,16H,8-11,14H2,1-3H3,(H,32,33)
InChIKeyOZUXQHNFSHVXDL-UHFFFAOYSA-N
XLogP4.26
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-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-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 134340983) is 1-(2-methoxy-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-methoxy-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-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is COc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)O)cc23)ccn1.
What is the InChIKey of 1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is OZUXQHNFSHVXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-15-19(23(32)33)13-20-18(17-4-6-28-21(12-17)34-3)5-7-31(20)22(15)16(2)30-10-8-29(9-11-30)14-24(25,26)27/h4-7,12-13,16H,8-11,14H2,1-3H3,(H,32,33).
What are the key properties of 1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 476.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 134340983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).