tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate

C31H36N10O3 — CID 153452994

About tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 153452994) has the molecular formula C31H36N10O3 and a molecular weight of 596.70 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 153452994
• Molecular Formula: C31H36N10O3
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.30
• IUPAC Name: tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate
• SMILES: Cn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCN(C(=O)[C@@]5(C)CCCN5C(=O)OC(C)(C)C)CC4)nc3)n2)cn1
• InChI: InChI=1S/C31H36N10O3/c1-30(2,3)44-29(43)40-10-6-9-31(40,4)28(42)39-13-11-38(12-14-39)25-8-7-21(16-33-25)26-27-22(15-32)17-35-41(27)20-24(36-26)23-18-34-37(5)19-23/h7-8,16-20H,6,9-14H2,1-5H3/t31-/m1/s1
• InChIKey: QXFBNLCBQOKTNV-WJOKGBTCSA-N
• XLogP: 3.50
• TPSA: 137.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate (CID 153452994) is tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate is Cn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCN(C(=O)[C@@]5(C)CCCN5C(=O)OC(C)(C)C)CC4)nc3)n2)cn1.

What is the InChIKey of tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate?

The InChIKey is QXFBNLCBQOKTNV-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H36N10O3/c1-30(2,3)44-29(43)40-10-6-9-31(40,4)28(42)39-13-11-38(12-14-39)25-8-7-21(16-33-25)26-27-22(15-32)17-35-41(27)20-24(36-26)23-18-34-37(5)19-23/h7-8,16-20H,6,9-14H2,1-5H3/t31-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 596.70 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 153452994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).