tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate

C35H41FN8O3 — CID 171084215

IUPACtert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CNCC23CC(F)(C2)C3)cc2ccc(Cn3cc(-c4cc(N)cc5c4cnn5C4CCCCO4)nn3)cc21
InChIInChI=1S/C35H41FN8O3/c1-33(2,3)47-32(45)43-25(14-38-21-34-18-35(36,19-34)20-34)11-23-8-7-22(10-29(23)43)16-42-17-28(40-41-42)26-12-24(37)13-30-27(26)15-39-44(30)31-6-4-5-9-46-31/h7-8,10-13,15,17,31,38H,4-6,9,14,16,18-21,37H2,1-3H3
InChIKeyALTBBRBFXKGQRI-UHFFFAOYSA-N
MW640.76 g/mol
LogP6.34
Rot. Bonds8

About tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate

tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate (PubChem CID 171084215) has the molecular formula C35H41FN8O3 and a molecular weight of 640.76 g/mol. Its IUPAC name is tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate
PubChem CID171084215
Molecular FormulaC35H41FN8O3
Molecular Weight640.76 g/mol
Exact Mass640.33
IUPAC Nametert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CNCC23CC(F)(C2)C3)cc2ccc(Cn3cc(-c4cc(N)cc5c4cnn5C4CCCCO4)nn3)cc21
InChIInChI=1S/C35H41FN8O3/c1-33(2,3)47-32(45)43-25(14-38-21-34-18-35(36,19-34)20-34)11-23-8-7-22(10-29(23)43)16-42-17-28(40-41-42)26-12-24(37)13-30-27(26)15-39-44(30)31-6-4-5-9-46-31/h7-8,10-13,15,17,31,38H,4-6,9,14,16,18-21,37H2,1-3H3
InChIKeyALTBBRBFXKGQRI-UHFFFAOYSA-N
XLogP6.34
TPSA127.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate
CID 171084330
tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
CID 171084495
tert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate
CID 176815807
tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate
CID 176815675
4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid
CID 155191170
1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate
CID 176815772
tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate
CID 171084382
tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate
CID 171084369
methyl 7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-2-yloxymethyl)indol-6-yl]methyl]-8-oxo-2,7-naphthyridine-4-carboxylate
CID 171801742
[1-(oxan-2-yl)indazol-6-yl]methanamine
CID 18616200
1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate
CID 171801666
tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate (CID 171084215) is tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(CNCC23CC(F)(C2)C3)cc2ccc(Cn3cc(-c4cc(N)cc5c4cnn5C4CCCCO4)nn3)cc21.
What is the InChIKey of tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate?
The InChIKey is ALTBBRBFXKGQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN8O3/c1-33(2,3)47-32(45)43-25(14-38-21-34-18-35(36,19-34)20-34)11-23-8-7-22(10-29(23)43)16-42-17-28(40-41-42)26-12-24(37)13-30-27(26)15-39-44(30)31-6-4-5-9-46-31/h7-8,10-13,15,17,31,38H,4-6,9,14,16,18-21,37H2,1-3H3.
What are the key properties of tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate?
tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate has a molecular weight of 640.76 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate is sourced from PubChem (CID 171084215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).