N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide

C26H27N7O3S — CID 86301498

About N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide

N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide (PubChem CID 86301498) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide
• PubChem CID: 86301498
• Molecular Formula: C26H27N7O3S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.19
• IUPAC Name: N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2cc3c(=O)n(Cc4ccccc4C#N)c(N4CCC[C@@H](N)C4)nn3c2)cc1
• InChI: InChI=1S/C26H27N7O3S/c1-18-8-10-23(11-9-18)37(35,36)30-22-13-24-25(34)32(15-20-6-3-2-5-19(20)14-27)26(29-33(24)17-22)31-12-4-7-21(28)16-31/h2-3,5-6,8-11,13,17,21,30H,4,7,12,15-16,28H2,1H3/t21-/m1/s1
• InChIKey: ZYJICIOJMGMKDZ-OAQYLSRUSA-N
• XLogP: 2.45
• TPSA: 138.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide (CID 86301498) is N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc3c(=O)n(Cc4ccccc4C#N)c(N4CCC[C@@H](N)C4)nn3c2)cc1.

What is the InChIKey of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide?

The InChIKey is ZYJICIOJMGMKDZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-18-8-10-23(11-9-18)37(35,36)30-22-13-24-25(34)32(15-20-6-3-2-5-19(20)14-27)26(29-33(24)17-22)31-12-4-7-21(28)16-31/h2-3,5-6,8-11,13,17,21,30H,4,7,12,15-16,28H2,1H3/t21-/m1/s1.

What are the key properties of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide?

N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide has a molecular weight of 517.62 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 86301498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).