(2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid

C34H38N6O3 — CID 126490876

About (2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid

(2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid (PubChem CID 126490876) has the molecular formula C34H38N6O3 and a molecular weight of 578.72 g/mol. Its IUPAC name is (2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid
• PubChem CID: 126490876
• Molecular Formula: C34H38N6O3
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.30
• IUPAC Name: (2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid
• SMILES: Cc1nc2cc(-c3cccc(-c4ccc5cnn(C)c5c4)c3)nn2c(N2CCC3(CC2)CC3)c1[C@H](OCC(C)C)C(=O)O
• InChI: InChI=1S/C34H38N6O3/c1-21(2)20-43-31(33(41)42)30-22(3)36-29-18-27(37-40(29)32(30)39-14-12-34(10-11-34)13-15-39)25-7-5-6-23(16-25)24-8-9-26-19-35-38(4)28(26)17-24/h5-9,16-19,21,31H,10-15,20H2,1-4H3,(H,41,42)/t31-/m0/s1
• InChIKey: NJIQDEKSYHSOPB-HKBQPEDESA-N
• XLogP: 6.44
• TPSA: 97.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid?

The IUPAC name of (2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid (CID 126490876) is (2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid.

What is the SMILES notation for (2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid?

The canonical SMILES for (2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid is Cc1nc2cc(-c3cccc(-c4ccc5cnn(C)c5c4)c3)nn2c(N2CCC3(CC2)CC3)c1[C@H](OCC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid?

The InChIKey is NJIQDEKSYHSOPB-HKBQPEDESA-N. The full InChI is InChI=1S/C34H38N6O3/c1-21(2)20-43-31(33(41)42)30-22(3)36-29-18-27(37-40(29)32(30)39-14-12-34(10-11-34)13-15-39)25-7-5-6-23(16-25)24-8-9-26-19-35-38(4)28(26)17-24/h5-9,16-19,21,31H,10-15,20H2,1-4H3,(H,41,42)/t31-/m0/s1.

What are the key properties of (2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid?

(2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid has a molecular weight of 578.72 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(6-azaspiro[2.5]octan-6-yl)-5-methyl-2-[3-(1-methylindazol-6-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-(2-methylpropoxy)acetic acid is sourced from PubChem (CID 126490876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).