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

C23H26F3N5O2 — CID 134340970

IUPAC1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(-c3ccc(N)nc3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C23H26F3N5O2/c1-14-18(22(32)33)11-19-17(16-3-4-20(27)28-12-16)5-6-31(19)21(14)15(2)30-9-7-29(8-10-30)13-23(24,25)26/h3-6,11-12,15H,7-10,13H2,1-2H3,(H2,27,28)(H,32,33)
InChIKeyDXXGVBBDIBGKCZ-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.83
Rot. Bonds5

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

1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 134340970) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID134340970
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(-c3ccc(N)nc3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C23H26F3N5O2/c1-14-18(22(32)33)11-19-17(16-3-4-20(27)28-12-16)5-6-31(19)21(14)15(2)30-9-7-29(8-10-30)13-23(24,25)26/h3-6,11-12,15H,7-10,13H2,1-2H3,(H2,27,28)(H,32,33)
InChIKeyDXXGVBBDIBGKCZ-UHFFFAOYSA-N
XLogP3.83
TPSA87.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 134340970) is 1-(6-amino-3-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-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2c(-c3ccc(N)nc3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is DXXGVBBDIBGKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-14-18(22(32)33)11-19-17(16-3-4-20(27)28-12-16)5-6-31(19)21(14)15(2)30-9-7-29(8-10-30)13-23(24,25)26/h3-6,11-12,15H,7-10,13H2,1-2H3,(H2,27,28)(H,32,33).
What are the key properties of 1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 461.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 134340970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).