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

C31H34FN7O3 — CID 21049494

IUPACtert-butyl N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C31H34FN7O3/c1-31(2,3)42-30(40)37-23-7-10-25(11-8-23)41-27-13-14-38-28(27)29(33-19-35-38)36-24-9-12-26-21(16-24)17-34-39(26)18-20-5-4-6-22(32)15-20/h4-6,9,12-17,19,23,25H,7-8,10-11,18H2,1-3H3,(H,37,40)(H,33,35,36)
InChIKeyULIYEAYFVWSMJP-UHFFFAOYSA-N
MW571.66 g/mol
LogP6.22
Rot. Bonds7

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

tert-butyl N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]carbamate (PubChem CID 21049494) has the molecular formula C31H34FN7O3 and a molecular weight of 571.66 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]carbamate
PubChem CID21049494
Molecular FormulaC31H34FN7O3
Molecular Weight571.66 g/mol
Exact Mass571.27
IUPAC Nametert-butyl N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C31H34FN7O3/c1-31(2,3)42-30(40)37-23-7-10-25(11-8-23)41-27-13-14-38-28(27)29(33-19-35-38)36-24-9-12-26-21(16-24)17-34-39(26)18-20-5-4-6-22(32)15-20/h4-6,9,12-17,19,23,25H,7-8,10-11,18H2,1-3H3,(H,37,40)(H,33,35,36)
InChIKeyULIYEAYFVWSMJP-UHFFFAOYSA-N
XLogP6.22
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]carbamate (CID 21049494) is tert-butyl N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of tert-butyl N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]carbamate?
The InChIKey is ULIYEAYFVWSMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O3/c1-31(2,3)42-30(40)37-23-7-10-25(11-8-23)41-27-13-14-38-28(27)29(33-19-35-38)36-24-9-12-26-21(16-24)17-34-39(26)18-20-5-4-6-22(32)15-20/h4-6,9,12-17,19,23,25H,7-8,10-11,18H2,1-3H3,(H,37,40)(H,33,35,36).
What are the key properties of tert-butyl N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]carbamate?
tert-butyl N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]carbamate has a molecular weight of 571.66 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]carbamate is sourced from PubChem (CID 21049494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).