tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate

C22H31BrFN3O3 — CID 170557176

IUPACtert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate
SMILESCOc1cc2nn([C@H]3CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)[C@@H]3F)cc2cc1Br
InChIInChI=1S/C22H31BrFN3O3/c1-21(2,3)19-18(24)16(8-9-26(19)20(28)30-22(4,5)6)27-12-13-10-14(23)17(29-7)11-15(13)25-27/h10-12,16,18-19H,8-9H2,1-7H3/t16-,18+,19?/m0/s1
InChIKeyYPSJJPJQACRKNH-CXEJCQMISA-N
MW484.41 g/mol
LogP5.74
Rot. Bonds2

About tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate (PubChem CID 170557176) has the molecular formula C22H31BrFN3O3 and a molecular weight of 484.41 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate
PubChem CID170557176
Molecular FormulaC22H31BrFN3O3
Molecular Weight484.41 g/mol
Exact Mass483.15
IUPAC Nametert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate
SMILESCOc1cc2nn([C@H]3CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)[C@@H]3F)cc2cc1Br
InChIInChI=1S/C22H31BrFN3O3/c1-21(2,3)19-18(24)16(8-9-26(19)20(28)30-22(4,5)6)27-12-13-10-14(23)17(29-7)11-15(13)25-27/h10-12,16,18-19H,8-9H2,1-7H3/t16-,18+,19?/m0/s1
InChIKeyYPSJJPJQACRKNH-CXEJCQMISA-N
XLogP5.74
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.41
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 170557167
5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole
CID 170334877
4-(5-bromo-6-methoxyindazol-2-yl)-1,3-dimethylcyclohexan-1-ol
CID 167108653
6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid
CID 163396282
[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl] N-methylcarbamate
CID 175450354
tert-butyl N-[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl]-N-methylcarbamate;methyl 6-methoxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]indazole-5-carboxylate
CID 175927197
methyl N-[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl]-N-methylcarbamate
CID 169132481
(5R,7R,8R)-8-(5-bromo-6-methoxyindazol-2-yl)-1,7-dimethyl-1-azaspiro[4.5]decan-2-one
CID 163396298
tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate
CID 166922788
tert-butyl (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylate
CID 141408169
tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
CID 175058391
tert-butyl 4-(5-amino-6-propan-2-yloxyindazol-2-yl)piperidine-1-carboxylate
CID 166536702

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate (CID 170557176) is tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate is COc1cc2nn([C@H]3CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)[C@@H]3F)cc2cc1Br.
What is the InChIKey of tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate?
The InChIKey is YPSJJPJQACRKNH-CXEJCQMISA-N. The full InChI is InChI=1S/C22H31BrFN3O3/c1-21(2,3)19-18(24)16(8-9-26(19)20(28)30-22(4,5)6)27-12-13-10-14(23)17(29-7)11-15(13)25-27/h10-12,16,18-19H,8-9H2,1-7H3/t16-,18+,19?/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate has a molecular weight of 484.41 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 170557176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).