4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide

C28H23F3N8O — CID 175882814

About 4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide

4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide (PubChem CID 175882814) has the molecular formula C28H23F3N8O and a molecular weight of 544.54 g/mol. Its IUPAC name is 4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide
• PubChem CID: 175882814
• Molecular Formula: C28H23F3N8O
• Molecular Weight: 544.54 g/mol
• Exact Mass: 544.19
• IUPAC Name: 4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide
• SMILES: CC#CCN1CCC(c2nc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)c(C(F)(F)F)c3)n3c(N)nccc23)C1
• InChI: InChI=1S/C28H23F3N8O/c1-2-3-11-38-12-8-19(16-38)24-22-7-10-35-27(33)39(22)25(37-24)18-4-5-20(21(14-18)28(29,30)31)26(40)36-23-13-17(15-32)6-9-34-23/h4-7,9-10,13-14,19H,8,11-12,16H2,1H3,(H2,33,35)(H,34,36,40)
• InChIKey: ZAHDMYNMPNIKCL-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 125.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.54
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide (CID 175882814) is 4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide is CC#CCN1CCC(c2nc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)c(C(F)(F)F)c3)n3c(N)nccc23)C1.

What is the InChIKey of 4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide?

The InChIKey is ZAHDMYNMPNIKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N8O/c1-2-3-11-38-12-8-19(16-38)24-22-7-10-35-27(33)39(22)25(37-24)18-4-5-20(21(14-18)28(29,30)31)26(40)36-23-13-17(15-32)6-9-34-23/h4-7,9-10,13-14,19H,8,11-12,16H2,1H3,(H2,33,35)(H,34,36,40).

What are the key properties of 4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide?

4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide has a molecular weight of 544.54 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-1-(1-but-2-ynylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 175882814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).