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

C27H33F6N9 — CID 11707017

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

5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2,2-dimethylpropyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine (PubChem CID 11707017) 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-(2,2-dimethylpropyl)-N-ethyl-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-(2,2-dimethylpropyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine
• PubChem CID: 11707017
• 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-(2,2-dimethylpropyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine
• SMILES: CCN(CC(C)(C)C)c1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)c(C)nn2C
• InChI: InChI=1S/C27H33F6N9/c1-8-41(15-25(3,4)5)22-18(11-21-16(2)36-39(6)23(21)34-22)14-42(24-35-38-40(7)37-24)13-17-9-19(26(28,29)30)12-20(10-17)27(31,32)33/h9-12H,8,13-15H2,1-7H3
• InChIKey: XTTVYHYMQBJFKZ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 80.79 Ų
• 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	5.92
H-Bond Donors ≤ 5	0
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-(2,2-dimethylpropyl)-N-ethyl-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-(2,2-dimethylpropyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine (CID 11707017) is 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2,2-dimethylpropyl)-N-ethyl-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-(2,2-dimethylpropyl)-N-ethyl-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-(2,2-dimethylpropyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine is CCN(CC(C)(C)C)c1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)c(C)nn2C.

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

The InChIKey is XTTVYHYMQBJFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F6N9/c1-8-41(15-25(3,4)5)22-18(11-21-16(2)36-39(6)23(21)34-22)14-42(24-35-38-40(7)37-24)13-17-9-19(26(28,29)30)12-20(10-17)27(31,32)33/h9-12H,8,13-15H2,1-7H3.

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

5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2,2-dimethylpropyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine has a molecular weight of 597.61 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 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-(2,2-dimethylpropyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine is sourced from PubChem (CID 11707017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).