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

C31H34FN7O3 — CID 21049460

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

3-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 21049460) has the molecular formula C31H34FN7O3 and a molecular weight of 571.66 g/mol. Its IUPAC name is 3-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]-2,2-dimethylpropanoic acid
• PubChem CID: 21049460
• Molecular Formula: C31H34FN7O3
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.27
• IUPAC Name: 3-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(CNC1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1)C(=O)O
• InChI: InChI=1S/C31H34FN7O3/c1-31(2,30(40)41)18-33-23-6-9-25(10-7-23)42-27-12-13-38-28(27)29(34-19-36-38)37-24-8-11-26-21(15-24)16-35-39(26)17-20-4-3-5-22(32)14-20/h3-5,8,11-16,19,23,25,33H,6-7,9-10,17-18H2,1-2H3,(H,40,41)(H,34,36,37)
• InChIKey: AQEDJUKOVQYPFO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 118.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]-2,2-dimethylpropanoic acid (CID 21049460) is 3-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1)C(=O)O.

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

The InChIKey is AQEDJUKOVQYPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O3/c1-31(2,30(40)41)18-33-23-6-9-25(10-7-23)42-27-12-13-38-28(27)29(34-19-36-38)37-24-8-11-26-21(15-24)16-35-39(26)17-20-4-3-5-22(32)14-20/h3-5,8,11-16,19,23,25,33H,6-7,9-10,17-18H2,1-2H3,(H,40,41)(H,34,36,37).

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

3-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 571.66 g/mol, XLogP of 5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 21049460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).