tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate

C26H31BrFN3O4 — CID 138734377

IUPACtert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C26H31BrFN3O4/c1-26(2,3)35-25(32)31-11-4-6-18(31)16-33-12-5-13-34-19-8-10-20(22(28)15-19)24-21-9-7-17(27)14-23(21)29-30-24/h7-10,14-15,18H,4-6,11-13,16H2,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyBMWINELADRGVBF-SFHVURJKSA-N
MW548.45 g/mol
LogP6.32
Rot. Bonds8

About tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate (PubChem CID 138734377) has the molecular formula C26H31BrFN3O4 and a molecular weight of 548.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
PubChem CID138734377
Molecular FormulaC26H31BrFN3O4
Molecular Weight548.45 g/mol
Exact Mass547.15
IUPAC Nametert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C26H31BrFN3O4/c1-26(2,3)35-25(32)31-11-4-6-18(31)16-33-12-5-13-34-19-8-10-20(22(28)15-19)24-21-9-7-17(27)14-23(21)29-30-24/h7-10,14-15,18H,4-6,11-13,16H2,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyBMWINELADRGVBF-SFHVURJKSA-N
XLogP6.32
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Allyl-(6-[3-(4-bromo-phenyl)-1h-indazol-6-yloxy]-hexyl)-methyl-amine
CID 44306071
2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl-methylcarbamic acid
CID 138734156
2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate
CID 138734157
3-[4-(6-Bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid
CID 138734165
3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl N-methylcarbamate
CID 138734166
2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine
CID 138734167
6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole
CID 138734178
6-bromo-3-[2-fluoro-4-[3-(pyrrolidin-2-ylmethoxy)propoxy]phenyl]-1H-indazole
CID 138734179
4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylbutan-1-amine
CID 138734182
6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole
CID 138734188
6-[4-(6-Bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid
CID 138734197
6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl N-methylcarbamate
CID 138734198

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate (CID 138734377) is tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is BMWINELADRGVBF-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31BrFN3O4/c1-26(2,3)35-25(32)31-11-4-6-18(31)16-33-12-5-13-34-19-8-10-20(22(28)15-19)24-21-9-7-17(27)14-23(21)29-30-24/h7-10,14-15,18H,4-6,11-13,16H2,1-3H3,(H,29,30)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 548.45 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138734377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).