5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine

C27H33F6N9 — CID 87868501

About 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine

5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine (PubChem CID 87868501) has the molecular formula C27H33F6N9 and a molecular weight of 597.61 g/mol. Its IUPAC name is 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine.

Molecular Properties

• Compound Name: 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine
• PubChem CID: 87868501
• Molecular Formula: C27H33F6N9
• Molecular Weight: 597.61 g/mol
• Exact Mass: 597.28
• IUPAC Name: 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine
• SMILES: Cc1nn(C)c2nc(NC(C)CC(C)(C)C)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)cc12
• InChI: InChI=1S/C27H33F6N9/c1-15(12-25(3,4)5)34-22-18(10-21-16(2)37-40(6)23(21)35-22)14-42(24-36-39-41(7)38-24)13-17-8-19(26(28,29)30)11-20(9-17)27(31,32)33/h8-11,15H,12-14H2,1-7H3,(H,34,35)
• InChIKey: LGWVLZZRABEZNU-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 89.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.61
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine?

The IUPAC name of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine (CID 87868501) is 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine.

What is the SMILES notation for 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine?

The canonical SMILES for 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine is Cc1nn(C)c2nc(NC(C)CC(C)(C)C)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)cc12.

What is the InChIKey of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine?

The InChIKey is LGWVLZZRABEZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F6N9/c1-15(12-25(3,4)5)34-22-18(10-21-16(2)37-40(6)23(21)35-22)14-42(24-36-39-41(7)38-24)13-17-8-19(26(28,29)30)11-20(9-17)27(31,32)33/h8-11,15H,12-14H2,1-7H3,(H,34,35).

What are the key properties of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine?

5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine has a molecular weight of 597.61 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(4,4-dimethylpentan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine is sourced from PubChem (CID 87868501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).