3-[2-chloro-4-(1-methylpyrazol-4-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

C29H27ClFN7 — CID 171410236

About 3-[2-chloro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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 171410236) has the molecular formula C29H27ClFN7 and a molecular weight of 528.04 g/mol. Its IUPAC name is 3-[2-chloro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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: 171410236
• Molecular Formula: C29H27ClFN7
• Molecular Weight: 528.04 g/mol
• Exact Mass: 527.20
• IUPAC Name: 3-[2-chloro-4-(1-methylpyrazol-4-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(-c6cnn(C)c6)cc5Cl)[nH]nc4n3)C[C@@H]21
• InChI: InChI=1S/C29H27ClFN7/c1-3-29(21-6-4-5-7-24(21)31)20-10-11-38(16-22(20)29)25-14-32-27-26(35-36-28(27)34-25)19-9-8-17(12-23(19)30)18-13-33-37(2)15-18/h4-9,12-15,20,22H,3,10-11,16H2,1-2H3,(H,34,35,36)/t20-,22+,29-/m1/s1
• InChIKey: LLKBTNKNKFNVBP-NSZUCLEHSA-N
• XLogP: 6.02
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.04
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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 171410236) is 3-[2-chloro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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(-c6cnn(C)c6)cc5Cl)[nH]nc4n3)C[C@@H]21.

What is the InChIKey of 3-[2-chloro-4-(1-methylpyrazol-4-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 LLKBTNKNKFNVBP-NSZUCLEHSA-N. The full InChI is InChI=1S/C29H27ClFN7/c1-3-29(21-6-4-5-7-24(21)31)20-10-11-38(16-22(20)29)25-14-32-27-26(35-36-28(27)34-25)19-9-8-17(12-23(19)30)18-13-33-37(2)15-18/h4-9,12-15,20,22H,3,10-11,16H2,1-2H3,(H,34,35,36)/t20-,22+,29-/m1/s1.

What are the key properties of 3-[2-chloro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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 528.04 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-(1-methylpyrazol-4-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 171410236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).