(2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid

C20H20FN5O2 — CID 121394932

IUPAC(2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12)C(=O)O
InChIInChI=1S/C20H20FN5O2/c1-2-13(20(27)28)8-15-11-23-26-7-5-18(24-19(15)26)25-6-3-4-17(25)14-9-16(21)12-22-10-14/h5,7-12,17H,2-4,6H2,1H3,(H,27,28)/b13-8+
InChIKeyULPQGBZLLDUSSB-MDWZMJQESA-N
MW381.41 g/mol
LogP3.48
Rot. Bonds5

About (2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid

(2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid (PubChem CID 121394932) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is (2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid
PubChem CID121394932
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name(2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12)C(=O)O
InChIInChI=1S/C20H20FN5O2/c1-2-13(20(27)28)8-15-11-23-26-7-5-18(24-19(15)26)25-6-3-4-17(25)14-9-16(21)12-22-10-14/h5,7-12,17H,2-4,6H2,1H3,(H,27,28)/b13-8+
InChIKeyULPQGBZLLDUSSB-MDWZMJQESA-N
XLogP3.48
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-acetyl-5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbohydrazide
CID 121395159
5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-N-(1-methylcyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67501208
5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500608
5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-N-(2-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 77304224
5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-amine
CID 67329531
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 121395110
5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-N-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129093925
5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 68910098
3-bromo-5-[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine
CID 167934366
(E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide
CID 121394892
ethyl 5-[(2R)-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664567
(E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide
CID 121395239

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid (CID 121394932) is (2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid is CC/C(=C\c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12)C(=O)O.
What is the InChIKey of (2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid?
The InChIKey is ULPQGBZLLDUSSB-MDWZMJQESA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-2-13(20(27)28)8-15-11-23-26-7-5-18(24-19(15)26)25-6-3-4-17(25)14-9-16(21)12-22-10-14/h5,7-12,17H,2-4,6H2,1H3,(H,27,28)/b13-8+.
What are the key properties of (2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid?
(2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid has a molecular weight of 381.41 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]butanoic acid is sourced from PubChem (CID 121394932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).