N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide

C28H33FN6O3S — CID 87120040

About N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide

N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 87120040) has the molecular formula C28H33FN6O3S and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 87120040
• Molecular Formula: C28H33FN6O3S
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
• SMILES: COc1cc(C2CCN(CCF)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
• InChI: InChI=1S/C28H33FN6O3S/c1-33(39(3,36)37)25-7-5-4-6-23(25)26-11-9-22-19-30-28(32-35(22)26)31-24-10-8-21(18-27(24)38-2)20-12-15-34(16-13-20)17-14-29/h4-11,18-20H,12-17H2,1-3H3,(H,31,32)
• InChIKey: UTGSFIHDPOXKHS-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (CID 87120040) is N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is COc1cc(C2CCN(CCF)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1.

What is the InChIKey of N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?

The InChIKey is UTGSFIHDPOXKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O3S/c1-33(39(3,36)37)25-7-5-4-6-23(25)26-11-9-22-19-30-28(32-35(22)26)31-24-10-8-21(18-27(24)38-2)20-12-15-34(16-13-20)17-14-29/h4-11,18-20H,12-17H2,1-3H3,(H,31,32).

What are the key properties of N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?

N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 552.68 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 87120040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).