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

C18H23BrFN3O3 — CID 170557167

IUPAC(3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
SMILESCOc1cc2nn([C@H]3CCN(C(=O)O)C(C(C)(C)C)[C@@H]3F)cc2cc1Br
InChIInChI=1S/C18H23BrFN3O3/c1-18(2,3)16-15(20)13(5-6-22(16)17(24)25)23-9-10-7-11(19)14(26-4)8-12(10)21-23/h7-9,13,15-16H,5-6H2,1-4H3,(H,24,25)/t13-,15+,16?/m0/s1
InChIKeyGXOVKVJCAUDTPA-GVJPCGBOSA-N
MW428.30 g/mol
LogP4.49
Rot. Bonds2

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

(3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid (PubChem CID 170557167) has the molecular formula C18H23BrFN3O3 and a molecular weight of 428.30 g/mol. Its IUPAC name is (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
PubChem CID170557167
Molecular FormulaC18H23BrFN3O3
Molecular Weight428.30 g/mol
Exact Mass427.09
IUPAC Name(3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
SMILESCOc1cc2nn([C@H]3CCN(C(=O)O)C(C(C)(C)C)[C@@H]3F)cc2cc1Br
InChIInChI=1S/C18H23BrFN3O3/c1-18(2,3)16-15(20)13(5-6-22(16)17(24)25)23-9-10-7-11(19)14(26-4)8-12(10)21-23/h7-9,13,15-16H,5-6H2,1-4H3,(H,24,25)/t13-,15+,16?/m0/s1
InChIKeyGXOVKVJCAUDTPA-GVJPCGBOSA-N
XLogP4.49
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 170557182
tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate
CID 170557176
3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid
CID 170573068
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
[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl] N-methylcarbamate
CID 175450354
(1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol
CID 163396628
methyl N-[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl]-N-methylcarbamate
CID 169132481
6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid
CID 163396282
5-bromo-6-methoxy-2-piperidin-4-ylindazole
CID 170334625
5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole
CID 163396515
(5R,7R,8R)-8-(5-bromo-6-methoxyindazol-2-yl)-1,7-dimethyl-1-azaspiro[4.5]decan-2-one
CID 163396298

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid (CID 170557167) is (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid is COc1cc2nn([C@H]3CCN(C(=O)O)C(C(C)(C)C)[C@@H]3F)cc2cc1Br.
What is the InChIKey of (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is GXOVKVJCAUDTPA-GVJPCGBOSA-N. The full InChI is InChI=1S/C18H23BrFN3O3/c1-18(2,3)16-15(20)13(5-6-22(16)17(24)25)23-9-10-7-11(19)14(26-4)8-12(10)21-23/h7-9,13,15-16H,5-6H2,1-4H3,(H,24,25)/t13-,15+,16?/m0/s1.
What are the key properties of (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
(3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 428.30 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 170557167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).