N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide

C21H22F2N6O3 — CID 129214709

About N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide (PubChem CID 129214709) has the molecular formula C21H22F2N6O3 and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide
• PubChem CID: 129214709
• Molecular Formula: C21H22F2N6O3
• Molecular Weight: 444.44 g/mol
• Exact Mass: 444.17
• IUPAC Name: N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide
• SMILES: O=C(NC1C=NN2C=CC(N3CCC[C@@H]3c3cc(F)ccc3F)=NC12)C(=O)N1CC(O)C1
• InChI: InChI=1S/C21H22F2N6O3/c22-12-3-4-15(23)14(8-12)17-2-1-6-28(17)18-5-7-29-19(26-18)16(9-24-29)25-20(31)21(32)27-10-13(30)11-27/h3-5,7-9,13,16-17,19,30H,1-2,6,10-11H2,(H,25,31)/t16?,17-,19?/m1/s1
• InChIKey: HWFOMUHYRBFCDP-TVRKMHQQSA-N
• XLogP: 0.34
• TPSA: 100.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.44
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide?

The IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide (CID 129214709) is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide.

What is the SMILES notation for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide?

The canonical SMILES for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide is O=C(NC1C=NN2C=CC(N3CCC[C@@H]3c3cc(F)ccc3F)=NC12)C(=O)N1CC(O)C1.

What is the InChIKey of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide?

The InChIKey is HWFOMUHYRBFCDP-TVRKMHQQSA-N. The full InChI is InChI=1S/C21H22F2N6O3/c22-12-3-4-15(23)14(8-12)17-2-1-6-28(17)18-5-7-29-19(26-18)16(9-24-29)25-20(31)21(32)27-10-13(30)11-27/h3-5,7-9,13,16-17,19,30H,1-2,6,10-11H2,(H,25,31)/t16?,17-,19?/m1/s1.

What are the key properties of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide?

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide has a molecular weight of 444.44 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-hydroxyazetidin-1-yl)-2-oxoacetamide is sourced from PubChem (CID 129214709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).