4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid

C21H25FN6O2 — CID 142589608

IUPAC4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(N)c2n1)C(=O)O
InChIInChI=1S/C21H25FN6O2/c1-21(2,20(29)30)7-5-16-14(10-13(22)11-24-16)17-4-3-8-27(17)18-6-9-28-19(26-18)15(23)12-25-28/h6,9-12,17H,3-5,7-8,23H2,1-2H3,(H,29,30)
InChIKeyIMJOOMIUQOPHQE-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.23
Rot. Bonds6

About 4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid

4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid (PubChem CID 142589608) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid
PubChem CID142589608
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(N)c2n1)C(=O)O
InChIInChI=1S/C21H25FN6O2/c1-21(2,20(29)30)7-5-16-14(10-13(22)11-24-16)17-4-3-8-27(17)18-6-9-28-19(26-18)15(23)12-25-28/h6,9-12,17H,3-5,7-8,23H2,1-2H3,(H,29,30)
InChIKeyIMJOOMIUQOPHQE-UHFFFAOYSA-N
XLogP3.23
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

1,1,5'-Trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362923
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 20664141
(R)-3-cyclobutyl-2-((3S,4S)-3-(3-fluorophenyl)-4-((4-(imidazo[1,2-b]pyridazin-3-yl)piperidin-1-yl)methyl)pyrrolidin-1-yl)propanoic acid
CID 44565791
2-[1-[2-[(1,4-Dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225800
US10030027, Example 22A
CID 129242619
US10030027, Example 118A
CID 129242631
US10030027, Example 114A
CID 129242650
US10030027, Example 23B
CID 129242684
US10030027, Example 17AB
CID 129242745
US10030027, Example 116A
CID 129242834
US10030027, Example 11B
CID 129242960
US10030027, Example 21B
CID 129242977

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid (CID 142589608) is 4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid is CC(C)(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(N)c2n1)C(=O)O.
What is the InChIKey of 4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid?
The InChIKey is IMJOOMIUQOPHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-21(2,20(29)30)7-5-16-14(10-13(22)11-24-16)17-4-3-8-27(17)18-6-9-28-19(26-18)15(23)12-25-28/h6,9-12,17H,3-5,7-8,23H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid?
4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 142589608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).