tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate

C40H36FN7O2 — CID 68932358

IUPACtert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1nc(-c2ccc3c(n2)c(-c2cccc(F)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)n[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H36FN7O2/c1-39(2,3)50-38(49)47(4)26-34-43-37(45-44-34)32-23-24-33-36(42-32)35(27-15-14-22-31(41)25-27)46-48(33)40(28-16-8-5-9-17-28,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-25H,26H2,1-4H3,(H,43,44,45)
InChIKeyPANBGJMBNIFJKA-UHFFFAOYSA-N
MW665.77 g/mol
LogP8.23
Rot. Bonds8

About tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate

tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate (PubChem CID 68932358) has the molecular formula C40H36FN7O2 and a molecular weight of 665.77 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate
PubChem CID68932358
Molecular FormulaC40H36FN7O2
Molecular Weight665.77 g/mol
Exact Mass665.29
IUPAC Nametert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1nc(-c2ccc3c(n2)c(-c2cccc(F)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)n[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H36FN7O2/c1-39(2,3)50-38(49)47(4)26-34-43-37(45-44-34)32-23-24-33-36(42-32)35(27-15-14-22-31(41)25-27)46-48(33)40(28-16-8-5-9-17-28,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-25H,26H2,1-4H3,(H,43,44,45)
InChIKeyPANBGJMBNIFJKA-UHFFFAOYSA-N
XLogP8.23
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.77
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate 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 tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate (CID 68932358) is tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate is CN(Cc1nc(-c2ccc3c(n2)c(-c2cccc(F)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)n[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate?
The InChIKey is PANBGJMBNIFJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36FN7O2/c1-39(2,3)50-38(49)47(4)26-34-43-37(45-44-34)32-23-24-33-36(42-32)35(27-15-14-22-31(41)25-27)46-48(33)40(28-16-8-5-9-17-28,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-25H,26H2,1-4H3,(H,43,44,45).
What are the key properties of tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate has a molecular weight of 665.77 g/mol, XLogP of 8.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68932358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).