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

C35H35FN8O4S — CID 21049492

IUPACN-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(CNC2CCC(Oc3ccn4ncnc(Nc5ccc6c(cnn6Cc6cccc(F)c6)c5)c34)CC2)cc1
InChIInChI=1S/C35H35FN8O4S/c1-23(45)42-49(46,47)31-12-5-24(6-13-31)19-37-28-7-10-30(11-8-28)48-33-15-16-43-34(33)35(38-22-40-43)41-29-9-14-32-26(18-29)20-39-44(32)21-25-3-2-4-27(36)17-25/h2-6,9,12-18,20,22,28,30,37H,7-8,10-11,19,21H2,1H3,(H,42,45)(H,38,40,41)
InChIKeyZIOZWTVTGWXZEW-UHFFFAOYSA-N
MW682.78 g/mol
LogP5.31
Rot. Bonds11

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

N-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide (PubChem CID 21049492) has the molecular formula C35H35FN8O4S and a molecular weight of 682.78 g/mol. Its IUPAC name is N-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide
PubChem CID21049492
Molecular FormulaC35H35FN8O4S
Molecular Weight682.78 g/mol
Exact Mass682.25
IUPAC NameN-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(CNC2CCC(Oc3ccn4ncnc(Nc5ccc6c(cnn6Cc6cccc(F)c6)c5)c34)CC2)cc1
InChIInChI=1S/C35H35FN8O4S/c1-23(45)42-49(46,47)31-12-5-24(6-13-31)19-37-28-7-10-30(11-8-28)48-33-15-16-43-34(33)35(38-22-40-43)41-29-9-14-32-26(18-29)20-39-44(32)21-25-3-2-4-27(36)17-25/h2-6,9,12-18,20,22,28,30,37H,7-8,10-11,19,21H2,1H3,(H,42,45)(H,38,40,41)
InChIKeyZIOZWTVTGWXZEW-UHFFFAOYSA-N
XLogP5.31
TPSA144.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.78
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide (CID 21049492) is N-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(CNC2CCC(Oc3ccn4ncnc(Nc5ccc6c(cnn6Cc6cccc(F)c6)c5)c34)CC2)cc1.
What is the InChIKey of N-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide?
The InChIKey is ZIOZWTVTGWXZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN8O4S/c1-23(45)42-49(46,47)31-12-5-24(6-13-31)19-37-28-7-10-30(11-8-28)48-33-15-16-43-34(33)35(38-22-40-43)41-29-9-14-32-26(18-29)20-39-44(32)21-25-3-2-4-27(36)17-25/h2-6,9,12-18,20,22,28,30,37H,7-8,10-11,19,21H2,1H3,(H,42,45)(H,38,40,41).
What are the key properties of N-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide?
N-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide has a molecular weight of 682.78 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 21049492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).