tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate

C26H28N6O4 — CID 169089395

About tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 169089395) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 169089395
• Molecular Formula: C26H28N6O4
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.22
• IUPAC Name: tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
• SMILES: COc1cc(C#Cc2nn([C@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(C#N)cnc(N)c23)cc(OC)c1
• InChI: InChI=1S/C26H28N6O4/c1-26(2,3)36-25(33)31-9-8-18(15-31)32-23-17(13-27)14-29-24(28)22(23)21(30-32)7-6-16-10-19(34-4)12-20(11-16)35-5/h10-12,14,18H,8-9,15H2,1-5H3,(H2,28,29)/t18-/m0/s1
• InChIKey: UTBIIYIGANMPJH-SFHVURJKSA-N
• XLogP: 3.48
• TPSA: 128.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (CID 169089395) is tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is COc1cc(C#Cc2nn([C@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(C#N)cnc(N)c23)cc(OC)c1.

What is the InChIKey of tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is UTBIIYIGANMPJH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-26(2,3)36-25(33)31-9-8-18(15-31)32-23-17(13-27)14-29-24(28)22(23)21(30-32)7-6-16-10-19(34-4)12-20(11-16)35-5/h10-12,14,18H,8-9,15H2,1-5H3,(H2,28,29)/t18-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 488.55 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169089395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).