3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid

C22H21F2N5O5 — CID 175459198

About 3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid

3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid (PubChem CID 175459198) has the molecular formula C22H21F2N5O5 and a molecular weight of 473.44 g/mol. Its IUPAC name is 3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 175459198
• Molecular Formula: C22H21F2N5O5
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.15
• IUPAC Name: 3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid
• SMILES: COc1cc(OC)c(F)c(C#Cc2nn(C3CCN(C(=O)O)C3)c3c(CO)cnc(N)c23)c1F
• InChI: InChI=1S/C22H21F2N5O5/c1-33-15-7-16(34-2)19(24)13(18(15)23)3-4-14-17-20(11(10-30)8-26-21(17)25)29(27-14)12-5-6-28(9-12)22(31)32/h7-8,12,30H,5-6,9-10H2,1-2H3,(H2,25,26)(H,31,32)
• InChIKey: YBVVFKBOLCPTIF-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 135.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
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 3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid (CID 175459198) is 3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid is COc1cc(OC)c(F)c(C#Cc2nn(C3CCN(C(=O)O)C3)c3c(CO)cnc(N)c23)c1F.

What is the InChIKey of 3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is YBVVFKBOLCPTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O5/c1-33-15-7-16(34-2)19(24)13(18(15)23)3-4-14-17-20(11(10-30)8-26-21(17)25)29(27-14)12-5-6-28(9-12)22(31)32/h7-8,12,30H,5-6,9-10H2,1-2H3,(H2,25,26)(H,31,32).

What are the key properties of 3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid?

3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 473.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175459198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).