7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

C30H34F2N6 — CID 155099306

About 7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 155099306) has the molecular formula C30H34F2N6 and a molecular weight of 516.64 g/mol. Its IUPAC name is 7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

• Compound Name: 7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
• PubChem CID: 155099306
• Molecular Formula: C30H34F2N6
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.28
• IUPAC Name: 7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
• SMILES: Nc1cc(C(CCN(CC(F)F)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1
• InChI: InChI=1S/C30H34F2N6/c31-25(32)20-38(30-15-12-29(13-16-30,14-17-30)22-9-5-2-6-10-22)18-11-23(21-7-3-1-4-8-21)24-19-26(33)34-28-27(24)35-37-36-28/h1-10,19,23,25H,11-18,20H2,(H3,33,34,35,36,37)
• InChIKey: SVLXVRWOBBYURV-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?

The IUPAC name of 7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 155099306) is 7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.

What is the SMILES notation for 7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?

The canonical SMILES for 7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C(CCN(CC(F)F)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1.

What is the InChIKey of 7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?

The InChIKey is SVLXVRWOBBYURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6/c31-25(32)20-38(30-15-12-29(13-16-30,14-17-30)22-9-5-2-6-10-22)18-11-23(21-7-3-1-4-8-21)24-19-26(33)34-28-27(24)35-37-36-28/h1-10,19,23,25H,11-18,20H2,(H3,33,34,35,36,37).

What are the key properties of 7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?

7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 516.64 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 155099306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).