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

C30H30FN7O3 — CID 11685450

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

1-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 11685450) has the molecular formula C30H30FN7O3 and a molecular weight of 555.61 g/mol. Its IUPAC name is 1-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 11685450
• Molecular Formula: C30H30FN7O3
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.24
• IUPAC Name: 1-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1(NC2CCC(Oc3ccn4ncnc(Nc5ccc6c(cnn6Cc6cccc(F)c6)c5)c34)CC2)CC1
• InChI: InChI=1S/C30H30FN7O3/c31-21-3-1-2-19(14-21)17-38-25-9-6-23(15-20(25)16-33-38)35-28-27-26(10-13-37(27)34-18-32-28)41-24-7-4-22(5-8-24)36-30(11-12-30)29(39)40/h1-3,6,9-10,13-16,18,22,24,36H,4-5,7-8,11-12,17H2,(H,39,40)(H,32,34,35)
• InChIKey: ZALAZWHNMDYBDU-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 118.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]cyclopropane-1-carboxylic acid (CID 11685450) is 1-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]cyclopropane-1-carboxylic acid is O=C(O)C1(NC2CCC(Oc3ccn4ncnc(Nc5ccc6c(cnn6Cc6cccc(F)c6)c5)c34)CC2)CC1.

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

The InChIKey is ZALAZWHNMDYBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O3/c31-21-3-1-2-19(14-21)17-38-25-9-6-23(15-20(25)16-33-38)35-28-27-26(10-13-37(27)34-18-32-28)41-24-7-4-22(5-8-24)36-30(11-12-30)29(39)40/h1-3,6,9-10,13-16,18,22,24,36H,4-5,7-8,11-12,17H2,(H,39,40)(H,32,34,35).

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

1-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 555.61 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11685450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).