[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone

C22H32F2N8O — CID 123607533

About [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone (PubChem CID 123607533) has the molecular formula C22H32F2N8O and a molecular weight of 462.55 g/mol. Its IUPAC name is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone.

Molecular Properties

• Compound Name: [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone
• PubChem CID: 123607533
• Molecular Formula: C22H32F2N8O
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.27
• IUPAC Name: [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone
• SMILES: Cc1cn2nc(C3CCCCN3C(=O)C3CC(C)NN3C(F)F)cc2nc1N1CCC(N)C1
• InChI: InChI=1S/C22H32F2N8O/c1-13-11-31-19(26-20(13)29-8-6-15(25)12-29)10-16(28-31)17-5-3-4-7-30(17)21(33)18-9-14(2)27-32(18)22(23)24/h10-11,14-15,17-18,22,27H,3-9,12,25H2,1-2H3
• InChIKey: BOGCKYRXHBEEOL-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 95.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone?

The IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone (CID 123607533) is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone.

What is the SMILES notation for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone?

The canonical SMILES for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone is Cc1cn2nc(C3CCCCN3C(=O)C3CC(C)NN3C(F)F)cc2nc1N1CCC(N)C1.

What is the InChIKey of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone?

The InChIKey is BOGCKYRXHBEEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N8O/c1-13-11-31-19(26-20(13)29-8-6-15(25)12-29)10-16(28-31)17-5-3-4-7-30(17)21(33)18-9-14(2)27-32(18)22(23)24/h10-11,14-15,17-18,22,27H,3-9,12,25H2,1-2H3.

What are the key properties of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone?

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone has a molecular weight of 462.55 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazolidin-3-yl]methanone is sourced from PubChem (CID 123607533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).