3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine

C26H23ClFN9 — CID 171410162

About 3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine

3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine (PubChem CID 171410162) has the molecular formula C26H23ClFN9 and a molecular weight of 515.98 g/mol. Its IUPAC name is 3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine.

Molecular Properties

• Compound Name: 3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine
• PubChem CID: 171410162
• Molecular Formula: C26H23ClFN9
• Molecular Weight: 515.98 g/mol
• Exact Mass: 515.17
• IUPAC Name: 3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine
• SMILES: CC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(-c6nn[nH]n6)cc5Cl)[nH]nc4n3)C[C@@H]21
• InChI: InChI=1S/C26H23ClFN9/c1-2-26(17-5-3-4-6-20(17)28)16-9-10-37(13-18(16)26)21-12-29-23-22(31-32-25(23)30-21)15-8-7-14(11-19(15)27)24-33-35-36-34-24/h3-8,11-12,16,18H,2,9-10,13H2,1H3,(H,30,31,32)(H,33,34,35,36)/t16-,18+,26-/m1/s1
• InChIKey: DPGQCHJZYNGLTM-NWJQHBQLSA-N
• XLogP: 4.80
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.98
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine?

The IUPAC name of 3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine (CID 171410162) is 3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine.

What is the SMILES notation for 3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine?

The canonical SMILES for 3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine is CC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(-c6nn[nH]n6)cc5Cl)[nH]nc4n3)C[C@@H]21.

What is the InChIKey of 3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine?

The InChIKey is DPGQCHJZYNGLTM-NWJQHBQLSA-N. The full InChI is InChI=1S/C26H23ClFN9/c1-2-26(17-5-3-4-6-20(17)28)16-9-10-37(13-18(16)26)21-12-29-23-22(31-32-25(23)30-21)15-8-7-14(11-19(15)27)24-33-35-36-34-24/h3-8,11-12,16,18H,2,9-10,13H2,1H3,(H,30,31,32)(H,33,34,35,36)/t16-,18+,26-/m1/s1.

What are the key properties of 3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine?

3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine has a molecular weight of 515.98 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 171410162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).