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

C25H28FN5O4 — CID 175458771

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

tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 175458771) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 175458771
• Molecular Formula: C25H28FN5O4
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.21
• IUPAC Name: tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
• SMILES: COc1cc(C#Cc2nn(C3CCN(C(=O)OC(C)(C)C)C3)c3c(F)cnc(N)c23)cc(OC)c1
• InChI: InChI=1S/C25H28FN5O4/c1-25(2,3)35-24(32)30-9-8-16(14-30)31-22-19(26)13-28-23(27)21(22)20(29-31)7-6-15-10-17(33-4)12-18(11-15)34-5/h10-13,16H,8-9,14H2,1-5H3,(H2,27,28)
• InChIKey: SMCAKIXMARAGRA-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (CID 175458771) is tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is COc1cc(C#Cc2nn(C3CCN(C(=O)OC(C)(C)C)C3)c3c(F)cnc(N)c23)cc(OC)c1.

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

The InChIKey is SMCAKIXMARAGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-25(2,3)35-24(32)30-9-8-16(14-30)31-22-19(26)13-28-23(27)21(22)20(29-31)7-6-15-10-17(33-4)12-18(11-15)34-5/h10-13,16H,8-9,14H2,1-5H3,(H2,27,28).

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

tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 481.53 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175458771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).