tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate

C29H23F3N8O2 — CID 162683317

About tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate

tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (PubChem CID 162683317) has the molecular formula C29H23F3N8O2 and a molecular weight of 572.55 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
• PubChem CID: 162683317
• Molecular Formula: C29H23F3N8O2
• Molecular Weight: 572.55 g/mol
• Exact Mass: 572.19
• IUPAC Name: tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NCc5ccc(C(F)(F)F)cn5)n4)n3)ccc21
• InChI: InChI=1S/C29H23F3N8O2/c1-28(2,3)42-27(41)40-24-9-5-18(14-19(24)15-37-40)4-7-21-10-12-33-25(38-21)23-11-13-34-26(39-23)36-17-22-8-6-20(16-35-22)29(30,31)32/h5-6,8-16H,17H2,1-3H3,(H,34,36,39)
• InChIKey: UQYRZFJGQYPVGR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 120.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (CID 162683317) is tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NCc5ccc(C(F)(F)F)cn5)n4)n3)ccc21.

What is the InChIKey of tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The InChIKey is UQYRZFJGQYPVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N8O2/c1-28(2,3)42-27(41)40-24-9-5-18(14-19(24)15-37-40)4-7-21-10-12-33-25(38-21)23-11-13-34-26(39-23)36-17-22-8-6-20(16-35-22)29(30,31)32/h5-6,8-16H,17H2,1-3H3,(H,34,36,39).

What are the key properties of tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate has a molecular weight of 572.55 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is sourced from PubChem (CID 162683317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).