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

C23H24ClF3N4O2 — CID 175336877

IUPAC1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(-c3ccnc(Cl)c3)ccn2c1C(C)N1CCN(C(F)C(F)F)CC1
InChIInChI=1S/C23H24ClF3N4O2/c1-13-17(23(32)33)12-18-16(15-3-5-28-19(24)11-15)4-6-31(18)20(13)14(2)29-7-9-30(10-8-29)22(27)21(25)26/h3-6,11-12,14,21-22H,7-10H2,1-2H3,(H,32,33)
InChIKeySBWZGTIRLIIUGI-UHFFFAOYSA-N
MW480.92 g/mol
LogP4.90
Rot. Bonds6

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

1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 175336877) has the molecular formula C23H24ClF3N4O2 and a molecular weight of 480.92 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID175336877
Molecular FormulaC23H24ClF3N4O2
Molecular Weight480.92 g/mol
Exact Mass480.15
IUPAC Name1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(-c3ccnc(Cl)c3)ccn2c1C(C)N1CCN(C(F)C(F)F)CC1
InChIInChI=1S/C23H24ClF3N4O2/c1-13-17(23(32)33)12-18-16(15-3-5-28-19(24)11-15)4-6-31(18)20(13)14(2)29-7-9-30(10-8-29)22(27)21(25)26/h3-6,11-12,14,21-22H,7-10H2,1-2H3,(H,32,33)
InChIKeySBWZGTIRLIIUGI-UHFFFAOYSA-N
XLogP4.90
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 175336877) is 1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2c(-c3ccnc(Cl)c3)ccn2c1C(C)N1CCN(C(F)C(F)F)CC1.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is SBWZGTIRLIIUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O2/c1-13-17(23(32)33)12-18-16(15-3-5-28-19(24)11-15)4-6-31(18)20(13)14(2)29-7-9-30(10-8-29)22(27)21(25)26/h3-6,11-12,14,21-22H,7-10H2,1-2H3,(H,32,33).
What are the key properties of 1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 480.92 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 175336877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).