N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide

C25H26N6O4S — CID 67434380

About N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide

N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide (PubChem CID 67434380) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
• PubChem CID: 67434380
• Molecular Formula: C25H26N6O4S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.17
• IUPAC Name: N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccccc1-c1ccc2cnc(Nc3ccc(OC)c(N4CCCC4=O)c3)nn12
• InChI: InChI=1S/C25H26N6O4S/c1-3-36(33,34)29-20-8-5-4-7-19(20)21-12-11-18-16-26-25(28-31(18)21)27-17-10-13-23(35-2)22(15-17)30-14-6-9-24(30)32/h4-5,7-8,10-13,15-16,29H,3,6,9,14H2,1-2H3,(H,27,28)
• InChIKey: OHFIUSGCZTZKJB-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 117.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide (CID 67434380) is N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccccc1-c1ccc2cnc(Nc3ccc(OC)c(N4CCCC4=O)c3)nn12.

What is the InChIKey of N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?

The InChIKey is OHFIUSGCZTZKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-3-36(33,34)29-20-8-5-4-7-19(20)21-12-11-18-16-26-25(28-31(18)21)27-17-10-13-23(35-2)22(15-17)30-14-6-9-24(30)32/h4-5,7-8,10-13,15-16,29H,3,6,9,14H2,1-2H3,(H,27,28).

What are the key properties of N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?

N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide has a molecular weight of 506.59 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 67434380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).