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

C28H29FN8O2 — CID 11620695

IUPAC2-amino-N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]acetamide
SMILESNCC(=O)NC1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C28H29FN8O2/c29-20-3-1-2-18(12-20)16-37-24-9-6-22(13-19(24)15-32-37)35-28-27-25(10-11-36(27)33-17-31-28)39-23-7-4-21(5-8-23)34-26(38)14-30/h1-3,6,9-13,15,17,21,23H,4-5,7-8,14,16,30H2,(H,34,38)(H,31,33,35)
InChIKeyWFLCXCVGRUPZDW-UHFFFAOYSA-N
MW528.59 g/mol
LogP3.77
Rot. Bonds8

About 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

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 (PubChem CID 11620695) has the molecular formula C28H29FN8O2 and a molecular weight of 528.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]acetamide
PubChem CID11620695
Molecular FormulaC28H29FN8O2
Molecular Weight528.59 g/mol
Exact Mass528.24
IUPAC Name2-amino-N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]acetamide
SMILESNCC(=O)NC1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C28H29FN8O2/c29-20-3-1-2-18(12-20)16-37-24-9-6-22(13-19(24)15-32-37)35-28-27-25(10-11-36(27)33-17-31-28)39-23-7-4-21(5-8-23)34-26(38)14-30/h1-3,6,9-13,15,17,21,23H,4-5,7-8,14,16,30H2,(H,34,38)(H,31,33,35)
InChIKeyWFLCXCVGRUPZDW-UHFFFAOYSA-N
XLogP3.77
TPSA124.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCC(=O)NC1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of 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?
The InChIKey is WFLCXCVGRUPZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O2/c29-20-3-1-2-18(12-20)16-37-24-9-6-22(13-19(24)15-32-37)35-28-27-25(10-11-36(27)33-17-31-28)39-23-7-4-21(5-8-23)34-26(38)14-30/h1-3,6,9-13,15,17,21,23H,4-5,7-8,14,16,30H2,(H,34,38)(H,31,33,35).
What are the key properties of 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?
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 has a molecular weight of 528.59 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11620695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).