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

C34H32FN7O3 — CID 11534531

IUPAC4-[[[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
SMILESO=C(O)c1ccc(CNC2CCC(Oc3ccn4ncnc(Nc5ccc6c(cnn6Cc6cccc(F)c6)c5)c34)CC2)cc1
InChIInChI=1S/C34H32FN7O3/c35-26-3-1-2-23(16-26)20-42-30-13-10-28(17-25(30)19-38-42)40-33-32-31(14-15-41(32)39-21-37-33)45-29-11-8-27(9-12-29)36-18-22-4-6-24(7-5-22)34(43)44/h1-7,10,13-17,19,21,27,29,36H,8-9,11-12,18,20H2,(H,43,44)(H,37,39,40)
InChIKeyAFPGXRCHADVPLR-UHFFFAOYSA-N
MW605.67 g/mol
LogP6.19
Rot. Bonds10

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]benzoic acid

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 (PubChem CID 11534531) has the molecular formula C34H32FN7O3 and a molecular weight of 605.67 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]benzoic acid.

Molecular Properties

Compound Name4-[[[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
PubChem CID11534531
Molecular FormulaC34H32FN7O3
Molecular Weight605.67 g/mol
Exact Mass605.26
IUPAC Name4-[[[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
SMILESO=C(O)c1ccc(CNC2CCC(Oc3ccn4ncnc(Nc5ccc6c(cnn6Cc6cccc(F)c6)c5)c34)CC2)cc1
InChIInChI=1S/C34H32FN7O3/c35-26-3-1-2-23(16-26)20-42-30-13-10-28(17-25(30)19-38-42)40-33-32-31(14-15-41(32)39-21-37-33)45-29-11-8-27(9-12-29)36-18-22-4-6-24(7-5-22)34(43)44/h1-7,10,13-17,19,21,27,29,36H,8-9,11-12,18,20H2,(H,43,44)(H,37,39,40)
InChIKeyAFPGXRCHADVPLR-UHFFFAOYSA-N
XLogP6.19
TPSA118.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

[(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
4-[6-[6-(2-Phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid
CID 177379114
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-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol
CID 11540090
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
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

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]benzoic acid?
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]benzoic acid (CID 11534531) 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]benzoic acid.
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]benzoic acid?
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]benzoic acid is O=C(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]benzoic acid?
The InChIKey is AFPGXRCHADVPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O3/c35-26-3-1-2-23(16-26)20-42-30-13-10-28(17-25(30)19-38-42)40-33-32-31(14-15-41(32)39-21-37-33)45-29-11-8-27(9-12-29)36-18-22-4-6-24(7-5-22)34(43)44/h1-7,10,13-17,19,21,27,29,36H,8-9,11-12,18,20H2,(H,43,44)(H,37,39,40).
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]benzoic acid?
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 has a molecular weight of 605.67 g/mol, XLogP of 6.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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]benzoic acid is sourced from PubChem (CID 11534531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).