[(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate

C26H22ClF3N8O3 — CID 157038676

About [(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate

[(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 157038676) has the molecular formula C26H22ClF3N8O3 and a molecular weight of 586.96 g/mol. Its IUPAC name is [(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 157038676
• Molecular Formula: C26H22ClF3N8O3
• Molecular Weight: 586.96 g/mol
• Exact Mass: 586.15
• IUPAC Name: [(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(NC(=O)N(CC(C)(C)N)OC(=O)C(F)(F)F)nc23)cc(Cl)n1
• InChI: InChI=1S/C26H22ClF3N8O3/c1-14-9-17(11-18(27)33-14)20-21(16-6-4-5-15(10-16)12-31)36-37-8-7-19(34-22(20)37)35-24(40)38(13-25(2,3)32)41-23(39)26(28,29)30/h4-11H,13,32H2,1-3H3,(H,34,35,40)
• InChIKey: AEADIKVAUQQWMR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 151.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.96
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate (CID 157038676) is [(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate is Cc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(NC(=O)N(CC(C)(C)N)OC(=O)C(F)(F)F)nc23)cc(Cl)n1.

What is the InChIKey of [(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is AEADIKVAUQQWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N8O3/c1-14-9-17(11-18(27)33-14)20-21(16-6-4-5-15(10-16)12-31)36-37-8-7-19(34-22(20)37)35-24(40)38(13-25(2,3)32)41-23(39)26(28,29)30/h4-11H,13,32H2,1-3H3,(H,34,35,40).

What are the key properties of [(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate?

[(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 586.96 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 157038676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).