5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine

C33H25ClFN3 — CID 169208454

IUPAC5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine
SMILESCNc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3c(F)cccc3Cl)cc12
InChIInChI=1S/C33H25ClFN3/c1-36-32-27-22-23(31-28(34)18-11-19-29(31)35)20-21-30(27)38(37-32)33(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-22H,1H3,(H,36,37)
InChIKeyJGIXHRIZNHDUFV-UHFFFAOYSA-N
MW518.04 g/mol
LogP8.38
Rot. Bonds6

About 5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine

5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine (PubChem CID 169208454) has the molecular formula C33H25ClFN3 and a molecular weight of 518.04 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine
PubChem CID169208454
Molecular FormulaC33H25ClFN3
Molecular Weight518.04 g/mol
Exact Mass517.17
IUPAC Name5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine
SMILESCNc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3c(F)cccc3Cl)cc12
InChIInChI=1S/C33H25ClFN3/c1-36-32-27-22-23(31-28(34)18-11-19-29(31)35)20-21-30(27)38(37-32)33(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-22H,1H3,(H,36,37)
InChIKeyJGIXHRIZNHDUFV-UHFFFAOYSA-N
XLogP8.38
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.04
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine (CID 169208454) is 5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine is CNc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3c(F)cccc3Cl)cc12.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine?
The InChIKey is JGIXHRIZNHDUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClFN3/c1-36-32-27-22-23(31-28(34)18-11-19-29(31)35)20-21-30(27)38(37-32)33(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-22H,1H3,(H,36,37).
What are the key properties of 5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine?
5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine has a molecular weight of 518.04 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine is sourced from PubChem (CID 169208454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).