4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C36H26ClF3N8O — CID 140888167

About 4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 140888167) has the molecular formula C36H26ClF3N8O and a molecular weight of 679.11 g/mol. Its IUPAC name is 4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 140888167
• Molecular Formula: C36H26ClF3N8O
• Molecular Weight: 679.11 g/mol
• Exact Mass: 678.19
• IUPAC Name: 4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: Cc1nn(Cc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
• InChI: InChI=1S/C36H26ClF3N8O/c1-23-31-32(37)29(34(49)42-28-19-17-27(18-20-28)36(38,39)40)21-41-33(31)47(44-23)22-30-43-45-46-48(30)35(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21H,22H2,1H3,(H,42,49)
• InChIKey: IOZYIKCEBRDPFH-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 103.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.11
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of 4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 140888167) is 4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for 4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(Cc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.

What is the InChIKey of 4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is IOZYIKCEBRDPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26ClF3N8O/c1-23-31-32(37)29(34(49)42-28-19-17-27(18-20-28)36(38,39)40)21-41-33(31)47(44-23)22-30-43-45-46-48(30)35(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21H,22H2,1H3,(H,42,49).

What are the key properties of 4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 679.11 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[(1-trityltetrazol-5-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 140888167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).