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

C27H22ClF3N6O2 — CID 122458561

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

4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458561) has the molecular formula C27H22ClF3N6O2 and a molecular weight of 554.96 g/mol. Its IUPAC name is 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 122458561
• Molecular Formula: C27H22ClF3N6O2
• Molecular Weight: 554.96 g/mol
• Exact Mass: 554.14
• IUPAC Name: 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: COc1ccc(Cn2cnc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(C(F)(F)F)cc5)cnc43)c2)cc1
• InChI: InChI=1S/C27H22ClF3N6O2/c1-16-23-24(28)22(26(38)34-19-7-5-18(6-8-19)27(29,30)31)11-32-25(23)37(35-16)14-20-13-36(15-33-20)12-17-3-9-21(39-2)10-4-17/h3-11,13,15H,12,14H2,1-2H3,(H,34,38)
• InChIKey: NBPLCLRCCJGXRL-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.96
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458561) is 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

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

The canonical SMILES for 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is COc1ccc(Cn2cnc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(C(F)(F)F)cc5)cnc43)c2)cc1.

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

The InChIKey is NBPLCLRCCJGXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O2/c1-16-23-24(28)22(26(38)34-19-7-5-18(6-8-19)27(29,30)31)11-32-25(23)37(35-16)14-20-13-36(15-33-20)12-17-3-9-21(39-2)10-4-17/h3-11,13,15H,12,14H2,1-2H3,(H,34,38).

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

4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 554.96 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).