6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole

C22H25BrFN3O2 — CID 138734223

IUPAC6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole
SMILESCn1nc(-c2ccc(OCCCOC[C@H]3CCCN3)cc2F)c2ccc(Br)cc21
InChIInChI=1S/C22H25BrFN3O2/c1-27-21-12-15(23)5-7-19(21)22(26-27)18-8-6-17(13-20(18)24)29-11-3-10-28-14-16-4-2-9-25-16/h5-8,12-13,16,25H,2-4,9-11,14H2,1H3/t16-/m1/s1
InChIKeyFLZFYFVGEDJIKK-MRXNPFEDSA-N
MW462.36 g/mol
LogP4.68
Rot. Bonds8

About 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole

6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole (PubChem CID 138734223) has the molecular formula C22H25BrFN3O2 and a molecular weight of 462.36 g/mol. Its IUPAC name is 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole.

Molecular Properties

Compound Name6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole
PubChem CID138734223
Molecular FormulaC22H25BrFN3O2
Molecular Weight462.36 g/mol
Exact Mass461.11
IUPAC Name6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole
SMILESCn1nc(-c2ccc(OCCCOC[C@H]3CCCN3)cc2F)c2ccc(Br)cc21
InChIInChI=1S/C22H25BrFN3O2/c1-27-21-12-15(23)5-7-19(21)22(26-27)18-8-6-17(13-20(18)24)29-11-3-10-28-14-16-4-2-9-25-16/h5-8,12-13,16,25H,2-4,9-11,14H2,1H3/t16-/m1/s1
InChIKeyFLZFYFVGEDJIKK-MRXNPFEDSA-N
XLogP4.68
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 54.68
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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole?
The IUPAC name of 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole (CID 138734223) is 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole.
What is the SMILES notation for 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole?
The canonical SMILES for 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole is Cn1nc(-c2ccc(OCCCOC[C@H]3CCCN3)cc2F)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole?
The InChIKey is FLZFYFVGEDJIKK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25BrFN3O2/c1-27-21-12-15(23)5-7-19(21)22(26-27)18-8-6-17(13-20(18)24)29-11-3-10-28-14-16-4-2-9-25-16/h5-8,12-13,16,25H,2-4,9-11,14H2,1H3/t16-/m1/s1.
What are the key properties of 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole?
6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole has a molecular weight of 462.36 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole is sourced from PubChem (CID 138734223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).