4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide

C35H35FN8O4S — CID 11571135

About 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide

4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide (PubChem CID 11571135) has the molecular formula C35H35FN8O4S and a molecular weight of 682.78 g/mol. Its IUPAC name is 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide
• PubChem CID: 11571135
• Molecular Formula: C35H35FN8O4S
• Molecular Weight: 682.78 g/mol
• Exact Mass: 682.25
• IUPAC Name: 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide
• SMILES: CS(=O)(=O)NC(=O)c1ccc(CNC2CCC(Oc3ccn4ncnc(Nc5ccc6c(cnn6Cc6cccc(F)c6)c5)c34)CC2)cc1
• InChI: InChI=1S/C35H35FN8O4S/c1-49(46,47)42-35(45)25-7-5-23(6-8-25)19-37-28-9-12-30(13-10-28)48-32-15-16-43-33(32)34(38-22-40-43)41-29-11-14-31-26(18-29)20-39-44(31)21-24-3-2-4-27(36)17-24/h2-8,11,14-18,20,22,28,30,37H,9-10,12-13,19,21H2,1H3,(H,42,45)(H,38,40,41)
• InChIKey: XYSLGDZVVYUFCF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 144.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.78
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide?

The IUPAC name of 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide (CID 11571135) is 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide.

What is the SMILES notation for 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide?

The canonical SMILES for 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(CNC2CCC(Oc3ccn4ncnc(Nc5ccc6c(cnn6Cc6cccc(F)c6)c5)c34)CC2)cc1.

What is the InChIKey of 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide?

The InChIKey is XYSLGDZVVYUFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN8O4S/c1-49(46,47)42-35(45)25-7-5-23(6-8-25)19-37-28-9-12-30(13-10-28)48-32-15-16-43-33(32)34(38-22-40-43)41-29-11-14-31-26(18-29)20-39-44(31)21-24-3-2-4-27(36)17-24/h2-8,11,14-18,20,22,28,30,37H,9-10,12-13,19,21H2,1H3,(H,42,45)(H,38,40,41).

What are the key properties of 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide?

4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide has a molecular weight of 682.78 g/mol, XLogP of 5.18, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 11571135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).