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

C35H34FN7O3 — CID 21049483

IUPACmethyl 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCC(Oc3ccn4ncnc(Nc5ccc6c(cnn6Cc6cccc(F)c6)c5)c34)CC2)cc1
InChIInChI=1S/C35H34FN7O3/c1-45-35(44)25-7-5-23(6-8-25)19-37-28-9-12-30(13-10-28)46-32-15-16-42-33(32)34(38-22-40-42)41-29-11-14-31-26(18-29)20-39-43(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,38,40,41)
InChIKeyIQBRMKDXHSIMIC-UHFFFAOYSA-N
MW619.70 g/mol
LogP6.28
Rot. Bonds10

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

methyl 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoate (PubChem CID 21049483) has the molecular formula C35H34FN7O3 and a molecular weight of 619.70 g/mol. Its IUPAC name is methyl 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoate
PubChem CID21049483
Molecular FormulaC35H34FN7O3
Molecular Weight619.70 g/mol
Exact Mass619.27
IUPAC Namemethyl 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCC(Oc3ccn4ncnc(Nc5ccc6c(cnn6Cc6cccc(F)c6)c5)c34)CC2)cc1
InChIInChI=1S/C35H34FN7O3/c1-45-35(44)25-7-5-23(6-8-25)19-37-28-9-12-30(13-10-28)46-32-15-16-42-33(32)34(38-22-40-42)41-29-11-14-31-26(18-29)20-39-43(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,38,40,41)
InChIKeyIQBRMKDXHSIMIC-UHFFFAOYSA-N
XLogP6.28
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxy-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440874
[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
CID 24824653
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[4-(2-methylsulfonylethylamino)cyclohexyl]oxypyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 11497901
5-(4-aminocyclohexyl)oxy-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 11518459
4-[[[4-[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid
CID 11534531
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
2-amino-N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]acetamide
CID 11620695
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
2-[[4-[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]acetic acid
CID 21049445
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
4-[[[4-[4-(3-Chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid
CID 21049461
4-[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-one
CID 21049462

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoate (CID 21049483) is methyl 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC2CCC(Oc3ccn4ncnc(Nc5ccc6c(cnn6Cc6cccc(F)c6)c5)c34)CC2)cc1.
What is the InChIKey of methyl 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoate?
The InChIKey is IQBRMKDXHSIMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O3/c1-45-35(44)25-7-5-23(6-8-25)19-37-28-9-12-30(13-10-28)46-32-15-16-42-33(32)34(38-22-40-42)41-29-11-14-31-26(18-29)20-39-43(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,38,40,41).
What are the key properties of methyl 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoate?
methyl 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoate has a molecular weight of 619.70 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoate is sourced from PubChem (CID 21049483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).