5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide

C25H28F3N7O2 — CID 139364531

About 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide

5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide (PubChem CID 139364531) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide
• PubChem CID: 139364531
• Molecular Formula: C25H28F3N7O2
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.23
• IUPAC Name: 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide
• SMILES: Cc1ccc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)NC1CN(C=O)CC1F
• InChI: InChI=1S/C25H28F3N7O2/c1-15-2-3-16(8-18(15)24(37)32-20-12-34(14-36)11-19(20)26)21-9-17(22-23(29)30-13-31-35(21)22)10-33-6-4-25(27,28)5-7-33/h2-3,8-9,13-14,19-20H,4-7,10-12H2,1H3,(H,32,37)(H2,29,30,31)
• InChIKey: RZHUCGUARJHYQX-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 108.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide?

The IUPAC name of 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide (CID 139364531) is 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide.

What is the SMILES notation for 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide?

The canonical SMILES for 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide is Cc1ccc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)NC1CN(C=O)CC1F.

What is the InChIKey of 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide?

The InChIKey is RZHUCGUARJHYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-15-2-3-16(8-18(15)24(37)32-20-12-34(14-36)11-19(20)26)21-9-17(22-23(29)30-13-31-35(21)22)10-33-6-4-25(27,28)5-7-33/h2-3,8-9,13-14,19-20H,4-7,10-12H2,1H3,(H,32,37)(H2,29,30,31).

What are the key properties of 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide?

5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide has a molecular weight of 515.54 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide is sourced from PubChem (CID 139364531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).