[(1S,6R,7R)-3-[3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C27H24ClFN8 — CID 164860235

About [(1S,6R,7R)-3-[3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(1S,6R,7R)-3-[3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164860235) has the molecular formula C27H24ClFN8 and a molecular weight of 515.00 g/mol. Its IUPAC name is [(1S,6R,7R)-3-[3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

• Compound Name: [(1S,6R,7R)-3-[3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• PubChem CID: 164860235
• Molecular Formula: C27H24ClFN8
• Molecular Weight: 515.00 g/mol
• Exact Mass: 514.18
• IUPAC Name: [(1S,6R,7R)-3-[3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• SMILES: NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(-c6cn[nH]c6)cc5Cl)[nH]nc4n3)C[C@@H]21
• InChI: InChI=1S/C27H24ClFN8/c28-21-9-15(16-10-32-33-11-16)5-6-17(21)24-25-26(36-35-24)34-23(12-31-25)37-8-7-18-20(13-37)27(18,14-30)19-3-1-2-4-22(19)29/h1-6,9-12,18,20H,7-8,13-14,30H2,(H,32,33)(H,34,35,36)/t18-,20+,27-/m1/s1
• InChIKey: JDPQDEXOENGTDG-ZNFWPTJWSA-N
• XLogP: 4.56
• TPSA: 112.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.00
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(1S,6R,7R)-3-[3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164860235) is [(1S,6R,7R)-3-[3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

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

The canonical SMILES for [(1S,6R,7R)-3-[3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(-c6cn[nH]c6)cc5Cl)[nH]nc4n3)C[C@@H]21.

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

The InChIKey is JDPQDEXOENGTDG-ZNFWPTJWSA-N. The full InChI is InChI=1S/C27H24ClFN8/c28-21-9-15(16-10-32-33-11-16)5-6-17(21)24-25-26(36-35-24)34-23(12-31-25)37-8-7-18-20(13-37)27(18,14-30)19-3-1-2-4-22(19)29/h1-6,9-12,18,20H,7-8,13-14,30H2,(H,32,33)(H,34,35,36)/t18-,20+,27-/m1/s1.

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

[(1S,6R,7R)-3-[3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 515.00 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,7R)-3-[3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164860235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).