5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid

C15H12ClFN6O2 — CID 130475827

IUPAC5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2cnc(N3CCCC3c3cc(F)cnc3Cl)nc12
InChIInChI=1S/C15H12ClFN6O2/c16-13-8(4-7(17)5-18-13)10-2-1-3-23(10)15-19-6-9-11(20-15)12(14(24)25)22-21-9/h4-6,10H,1-3H2,(H,21,22)(H,24,25)
InChIKeyKGHFNHVFRCBMOC-UHFFFAOYSA-N
MW362.75 g/mol
LogP2.58
Rot. Bonds3

About 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid

5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid (PubChem CID 130475827) has the molecular formula C15H12ClFN6O2 and a molecular weight of 362.75 g/mol. Its IUPAC name is 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid
PubChem CID130475827
Molecular FormulaC15H12ClFN6O2
Molecular Weight362.75 g/mol
Exact Mass362.07
IUPAC Name5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2cnc(N3CCCC3c3cc(F)cnc3Cl)nc12
InChIInChI=1S/C15H12ClFN6O2/c16-13-8(4-7(17)5-18-13)10-2-1-3-23(10)15-19-6-9-11(20-15)12(14(24)25)22-21-9/h4-6,10H,1-3H2,(H,21,22)(H,24,25)
InChIKeyKGHFNHVFRCBMOC-UHFFFAOYSA-N
XLogP2.58
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.75
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide
CID 140673839
2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidine-1-carboxylic acid
CID 146196818
5-[(2R)-2-[6-(3-aminopropoxy)-2-pyridinyl]pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid
CID 130475837
N-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]pyrazol-3-yl]-5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxamide
CID 140813303
2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid
CID 130475824
tert-butyl (2R)-2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 86664582
2-chloro-5-fluoro-3-(1-propan-2-ylpyrrolidin-2-yl)pyridine
CID 129075345
ethyl 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 123667329
2-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 156774048
3-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 146612383
2-[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]-6-methyl-1H-benzimidazole
CID 125419133
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110161728

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid (CID 130475827) is 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid is O=C(O)c1n[nH]c2cnc(N3CCCC3c3cc(F)cnc3Cl)nc12.
What is the InChIKey of 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid?
The InChIKey is KGHFNHVFRCBMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN6O2/c16-13-8(4-7(17)5-18-13)10-2-1-3-23(10)15-19-6-9-11(20-15)12(14(24)25)22-21-9/h4-6,10H,1-3H2,(H,21,22)(H,24,25).
What are the key properties of 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid?
5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid has a molecular weight of 362.75 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 130475827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).