(3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid

C18H22BrN3O4 — CID 137459611

IUPAC(3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid
SMILESCc1nn(C2CCCCO2)c2cc(Br)cc(O[C@H]3CCN(C(=O)O)C3)c12
InChIInChI=1S/C18H22BrN3O4/c1-11-17-14(22(20-11)16-4-2-3-7-25-16)8-12(19)9-15(17)26-13-5-6-21(10-13)18(23)24/h8-9,13,16H,2-7,10H2,1H3,(H,23,24)/t13-,16?/m0/s1
InChIKeyHEEPIUCKMOEMCK-KNVGNIICSA-N
MW424.30 g/mol
LogP3.94
Rot. Bonds3

About (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid

(3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 137459611) has the molecular formula C18H22BrN3O4 and a molecular weight of 424.30 g/mol. Its IUPAC name is (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID137459611
Molecular FormulaC18H22BrN3O4
Molecular Weight424.30 g/mol
Exact Mass423.08
IUPAC Name(3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid
SMILESCc1nn(C2CCCCO2)c2cc(Br)cc(O[C@H]3CCN(C(=O)O)C3)c12
InChIInChI=1S/C18H22BrN3O4/c1-11-17-14(22(20-11)16-4-2-3-7-25-16)8-12(19)9-15(17)26-13-5-6-21(10-13)18(23)24/h8-9,13,16H,2-7,10H2,1H3,(H,23,24)/t13-,16?/m0/s1
InChIKeyHEEPIUCKMOEMCK-KNVGNIICSA-N
XLogP3.94
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid (CID 137459611) is (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid is Cc1nn(C2CCCCO2)c2cc(Br)cc(O[C@H]3CCN(C(=O)O)C3)c12.
What is the InChIKey of (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is HEEPIUCKMOEMCK-KNVGNIICSA-N. The full InChI is InChI=1S/C18H22BrN3O4/c1-11-17-14(22(20-11)16-4-2-3-7-25-16)8-12(19)9-15(17)26-13-5-6-21(10-13)18(23)24/h8-9,13,16H,2-7,10H2,1H3,(H,23,24)/t13-,16?/m0/s1.
What are the key properties of (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid?
(3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 424.30 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137459611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).