5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C21H25FN6O2 — CID 134468455

About 5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 134468455) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 134468455
• Molecular Formula: C21H25FN6O2
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.20
• IUPAC Name: 5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: CC(C)(N)CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1
• InChI: InChI=1S/C21H25FN6O2/c1-21(2,23)7-5-16-14(10-13(22)11-24-16)17-4-3-8-27(17)18-6-9-28-19(26-18)15(12-25-28)20(29)30/h6,9-12,17H,3-5,7-8,23H2,1-2H3,(H,29,30)
• InChIKey: JOXZLVJXRQSFDY-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 109.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 134468455) is 5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CC(C)(N)CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1.

What is the InChIKey of 5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is JOXZLVJXRQSFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-21(2,23)7-5-16-14(10-13(22)11-24-16)17-4-3-8-27(17)18-6-9-28-19(26-18)15(12-25-28)20(29)30/h6,9-12,17H,3-5,7-8,23H2,1-2H3,(H,29,30).

What are the key properties of 5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 412.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 134468455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).