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

C28H24ClFN8 — CID 171410101

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

3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-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 171410101) has the molecular formula C28H24ClFN8 and a molecular weight of 527.01 g/mol. Its IUPAC name is 3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-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-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-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: 171410101
• Molecular Formula: C28H24ClFN8
• Molecular Weight: 527.01 g/mol
• Exact Mass: 526.18
• IUPAC Name: 3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-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(-c5ccnc(-c6cncnc6)c5Cl)[nH]nc4n3)C[C@@H]21
• InChI: InChI=1S/C28H24ClFN8/c1-2-28(19-5-3-4-6-21(19)30)18-8-10-38(14-20(18)28)22-13-34-26-25(36-37-27(26)35-22)17-7-9-33-24(23(17)29)16-11-31-15-32-12-16/h3-7,9,11-13,15,18,20H,2,8,10,14H2,1H3,(H,35,36,37)/t18-,20+,28-/m1/s1
• InChIKey: LQZHWFKTBZUOSC-JTAARSKYSA-N
• XLogP: 5.47
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.01
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-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-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazine (CID 171410101) is 3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-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-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-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-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-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(-c5ccnc(-c6cncnc6)c5Cl)[nH]nc4n3)C[C@@H]21.

What is the InChIKey of 3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-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 LQZHWFKTBZUOSC-JTAARSKYSA-N. The full InChI is InChI=1S/C28H24ClFN8/c1-2-28(19-5-3-4-6-21(19)30)18-8-10-38(14-20(18)28)22-13-34-26-25(36-37-27(26)35-22)17-7-9-33-24(23(17)29)16-11-31-15-32-12-16/h3-7,9,11-13,15,18,20H,2,8,10,14H2,1H3,(H,35,36,37)/t18-,20+,28-/m1/s1.

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

3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-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 527.01 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-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 171410101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).