N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid

C20H22ClFN6O6S — CID 67329384

About N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid

N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid (PubChem CID 67329384) has the molecular formula C20H22ClFN6O6S and a molecular weight of 528.95 g/mol. Its IUPAC name is N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid.

Molecular Properties

• Compound Name: N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid
• PubChem CID: 67329384
• Molecular Formula: C20H22ClFN6O6S
• Molecular Weight: 528.95 g/mol
• Exact Mass: 528.10
• IUPAC Name: N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid
• SMILES: O=C(Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3Cl)nc12)N1CC(O)C1.O=S(=O)(O)O
• InChI: InChI=1S/C20H20ClFN6O2.H2O4S/c21-15-4-3-12(22)8-14(15)17-2-1-6-27(17)18-5-7-28-19(25-18)16(9-23-28)24-20(30)26-10-13(29)11-26;1-5(2,3)4/h3-5,7-9,13,17,29H,1-2,6,10-11H2,(H,24,30);(H2,1,2,3,4)
• InChIKey: IFAREXRTXRWHPF-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 160.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.95
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid?

The IUPAC name of N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid (CID 67329384) is N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid.

What is the SMILES notation for N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid?

The canonical SMILES for N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid is O=C(Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3Cl)nc12)N1CC(O)C1.O=S(=O)(O)O.

What is the InChIKey of N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid?

The InChIKey is IFAREXRTXRWHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O2.H2O4S/c21-15-4-3-12(22)8-14(15)17-2-1-6-27(17)18-5-7-28-19(25-18)16(9-23-28)24-20(30)26-10-13(29)11-26;1-5(2,3)4/h3-5,7-9,13,17,29H,1-2,6,10-11H2,(H,24,30);(H2,1,2,3,4).

What are the key properties of N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid?

N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid has a molecular weight of 528.95 g/mol, XLogP of 2.42, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid is sourced from PubChem (CID 67329384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).