1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine

C29H26ClFIN3 — CID 155227612

IUPAC1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine
SMILESCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cc(I)c(Cl)c(F)n1
InChIInChI=1S/C29H26ClFIN3/c1-21-20-34(17-18-35(21)26-19-25(32)27(30)28(31)33-26)29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19,21H,17-18,20H2,1H3
InChIKeyAFBRMBPYCBGEDQ-UHFFFAOYSA-N
MW597.90 g/mol
LogP6.98
Rot. Bonds5

About 1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine

1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine (PubChem CID 155227612) has the molecular formula C29H26ClFIN3 and a molecular weight of 597.90 g/mol. Its IUPAC name is 1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine.

Molecular Properties

Compound Name1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine
PubChem CID155227612
Molecular FormulaC29H26ClFIN3
Molecular Weight597.90 g/mol
Exact Mass597.08
IUPAC Name1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine
SMILESCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cc(I)c(Cl)c(F)n1
InChIInChI=1S/C29H26ClFIN3/c1-21-20-34(17-18-35(21)26-19-25(32)27(30)28(31)33-26)29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19,21H,17-18,20H2,1H3
InChIKeyAFBRMBPYCBGEDQ-UHFFFAOYSA-N
XLogP6.98
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.90
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine?
The IUPAC name of 1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine (CID 155227612) is 1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine.
What is the SMILES notation for 1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine?
The canonical SMILES for 1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine is CC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cc(I)c(Cl)c(F)n1.
What is the InChIKey of 1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine?
The InChIKey is AFBRMBPYCBGEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFIN3/c1-21-20-34(17-18-35(21)26-19-25(32)27(30)28(31)33-26)29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19,21H,17-18,20H2,1H3.
What are the key properties of 1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine?
1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine has a molecular weight of 597.90 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine is sourced from PubChem (CID 155227612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).