5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole

C13H15BrFN3O — CID 170334877

IUPAC5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole
SMILESCOc1cc2nn([C@H]3CN(C)C[C@H]3F)cc2cc1Br
InChIInChI=1S/C13H15BrFN3O/c1-17-6-10(15)12(7-17)18-5-8-3-9(14)13(19-2)4-11(8)16-18/h3-5,10,12H,6-7H2,1-2H3/t10-,12+/m1/s1
InChIKeyDDWMWHZXUOFKDW-PWSUYJOCSA-N
MW328.19 g/mol
LogP2.63
Rot. Bonds2

About 5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole

5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole (PubChem CID 170334877) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole.

Molecular Properties

Compound Name5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole
PubChem CID170334877
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole
SMILESCOc1cc2nn([C@H]3CN(C)C[C@H]3F)cc2cc1Br
InChIInChI=1S/C13H15BrFN3O/c1-17-6-10(15)12(7-17)18-5-8-3-9(14)13(19-2)4-11(8)16-18/h3-5,10,12H,6-7H2,1-2H3/t10-,12+/m1/s1
InChIKeyDDWMWHZXUOFKDW-PWSUYJOCSA-N
XLogP2.63
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole?
The IUPAC name of 5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole (CID 170334877) is 5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole.
What is the SMILES notation for 5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole?
The canonical SMILES for 5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole is COc1cc2nn([C@H]3CN(C)C[C@H]3F)cc2cc1Br.
What is the InChIKey of 5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole?
The InChIKey is DDWMWHZXUOFKDW-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-17-6-10(15)12(7-17)18-5-8-3-9(14)13(19-2)4-11(8)16-18/h3-5,10,12H,6-7H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of 5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole?
5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole has a molecular weight of 328.19 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole is sourced from PubChem (CID 170334877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).