tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C24H25BrF3N7O2 — CID 175580505

About tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175580505) has the molecular formula C24H25BrF3N7O2 and a molecular weight of 580.41 g/mol. Its IUPAC name is tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 175580505
• Molecular Formula: C24H25BrF3N7O2
• Molecular Weight: 580.41 g/mol
• Exact Mass: 579.12
• IUPAC Name: tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: CC1CN(c2ncnc3c2c(C(F)(F)F)cn3-c2cc(C#N)cc(Br)n2)C(C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H25BrF3N7O2/c1-13-10-34(22(36)37-23(3,4)5)14(2)9-33(13)20-19-16(24(26,27)28)11-35(21(19)31-12-30-20)18-7-15(8-29)6-17(25)32-18/h6-7,11-14H,9-10H2,1-5H3
• InChIKey: VFWKEPLGPUWBSL-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.41
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 175580505) is tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC1CN(c2ncnc3c2c(C(F)(F)F)cn3-c2cc(C#N)cc(Br)n2)C(C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is VFWKEPLGPUWBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrF3N7O2/c1-13-10-34(22(36)37-23(3,4)5)14(2)9-33(13)20-19-16(24(26,27)28)11-35(21(19)31-12-30-20)18-7-15(8-29)6-17(25)32-18/h6-7,11-14H,9-10H2,1-5H3.

What are the key properties of tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 580.41 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175580505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).