[2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone

C24H29F3N8O2 — CID 123614158

About [2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone

[2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone (PubChem CID 123614158) has the molecular formula C24H29F3N8O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is [2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: [2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone
• PubChem CID: 123614158
• Molecular Formula: C24H29F3N8O2
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.24
• IUPAC Name: [2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone
• SMILES: C/N=C/C1CN(c2nc3cc(C4CCCCN4C(=O)c4ccnn4CC(F)(F)F)nn3cc2C)CC1O
• InChI: InChI=1S/C24H29F3N8O2/c1-15-11-34-21(30-22(15)32-12-16(10-28-2)20(36)13-32)9-17(31-34)18-5-3-4-8-33(18)23(37)19-6-7-29-35(19)14-24(25,26)27/h6-7,9-11,16,18,20,36H,3-5,8,12-14H2,1-2H3/b28-10+
• InChIKey: WIPBGGSHPNMUME-ORBVJSQLSA-N
• XLogP: 2.66
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone?

The IUPAC name of [2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone (CID 123614158) is [2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone.

What is the SMILES notation for [2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone?

The canonical SMILES for [2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone is C/N=C/C1CN(c2nc3cc(C4CCCCN4C(=O)c4ccnn4CC(F)(F)F)nn3cc2C)CC1O.

What is the InChIKey of [2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone?

The InChIKey is WIPBGGSHPNMUME-ORBVJSQLSA-N. The full InChI is InChI=1S/C24H29F3N8O2/c1-15-11-34-21(30-22(15)32-12-16(10-28-2)20(36)13-32)9-17(31-34)18-5-3-4-8-33(18)23(37)19-6-7-29-35(19)14-24(25,26)27/h6-7,9-11,16,18,20,36H,3-5,8,12-14H2,1-2H3/b28-10+.

What are the key properties of [2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone?

[2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone has a molecular weight of 518.54 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 123614158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).