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

C20H23FN6O2 — CID 142589559

IUPAC5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](N)CCc1ncc(F)cc1N1CCCC1c1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C20H23FN6O2/c1-12(22)4-5-15-18(9-13(21)10-23-15)26-7-2-3-17(26)16-6-8-27-19(25-16)14(11-24-27)20(28)29/h6,8-12,17H,2-5,7,22H2,1H3,(H,28,29)/t12-,17?/m1/s1
InChIKeyXRCWDVNWJVVGSS-MTATWXBHSA-N
MW398.44 g/mol
LogP2.58
Rot. Bonds6

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

5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 142589559) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID142589559
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](N)CCc1ncc(F)cc1N1CCCC1c1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C20H23FN6O2/c1-12(22)4-5-15-18(9-13(21)10-23-15)26-7-2-3-17(26)16-6-8-27-19(25-16)14(11-24-27)20(28)29/h6,8-12,17H,2-5,7,22H2,1H3,(H,28,29)/t12-,17?/m1/s1
InChIKeyXRCWDVNWJVVGSS-MTATWXBHSA-N
XLogP2.58
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 142589559) is 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@@H](N)CCc1ncc(F)cc1N1CCCC1c1ccn2ncc(C(=O)O)c2n1.
What is the InChIKey of 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is XRCWDVNWJVVGSS-MTATWXBHSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-12(22)4-5-15-18(9-13(21)10-23-15)26-7-2-3-17(26)16-6-8-27-19(25-16)14(11-24-27)20(28)29/h6,8-12,17H,2-5,7,22H2,1H3,(H,28,29)/t12-,17?/m1/s1.
What are the key properties of 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 398.44 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-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 142589559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).