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

C26H32F3N5O3 — CID 138733374

IUPAC6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(-c3cnn(C4CCOCC4)c3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C26H32F3N5O3/c1-17-22(25(35)36)13-23-21(19-14-30-34(15-19)20-4-11-37-12-5-20)3-6-33(23)24(17)18(2)32-9-7-31(8-10-32)16-26(27,28)29/h3,6,13-15,18,20H,4-5,7-12,16H2,1-2H3,(H,35,36)
InChIKeyDRQFTUVNXGQUEA-UHFFFAOYSA-N
MW519.57 g/mol
LogP4.40
Rot. Bonds6

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

6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 138733374) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID138733374
Molecular FormulaC26H32F3N5O3
Molecular Weight519.57 g/mol
Exact Mass519.25
IUPAC Name6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(-c3cnn(C4CCOCC4)c3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C26H32F3N5O3/c1-17-22(25(35)36)13-23-21(19-14-30-34(15-19)20-4-11-37-12-5-20)3-6-33(23)24(17)18(2)32-9-7-31(8-10-32)16-26(27,28)29/h3,6,13-15,18,20H,4-5,7-12,16H2,1-2H3,(H,35,36)
InChIKeyDRQFTUVNXGQUEA-UHFFFAOYSA-N
XLogP4.40
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 138733374) is 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-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-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2c(-c3cnn(C4CCOCC4)c3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is DRQFTUVNXGQUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-17-22(25(35)36)13-23-21(19-14-30-34(15-19)20-4-11-37-12-5-20)3-6-33(23)24(17)18(2)32-9-7-31(8-10-32)16-26(27,28)29/h3,6,13-15,18,20H,4-5,7-12,16H2,1-2H3,(H,35,36).
What are the key properties of 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 519.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 138733374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).