5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C20H23FN6O2 — CID 156622117

About 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 156622117) has the molecular formula C20H23FN6O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 156622117
• Molecular Formula: C20H23FN6O2
• Molecular Weight: 400.45 g/mol
• Exact Mass: 400.20
• IUPAC Name: 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: [2H]C1([2H])CC(c2cc(F)cnc2CC[C@@H](C)N)N(c2ccn3ncc(C(=O)O)c3n2)C1
• InChI: InChI=1S/C20H23FN6O2/c1-12(22)4-5-16-14(9-13(21)10-23-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-24-27)20(28)29/h6,8-12,17H,2-5,7,22H2,1H3,(H,28,29)/t12-,17?/m1/s1/i2D2
• InChIKey: BVKURIUUBRULSF-JTSOWTOOSA-N
• XLogP: 2.58
• TPSA: 109.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.45
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 156622117) is 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is [2H]C1([2H])CC(c2cc(F)cnc2CC[C@@H](C)N)N(c2ccn3ncc(C(=O)O)c3n2)C1.

What is the InChIKey of 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is BVKURIUUBRULSF-JTSOWTOOSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-12(22)4-5-16-14(9-13(21)10-23-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-24-27)20(28)29/h6,8-12,17H,2-5,7,22H2,1H3,(H,28,29)/t12-,17?/m1/s1/i2D2.

What are the key properties of 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 400.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 156622117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).