(6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone

C21H22BrFN4O — CID 69188471

IUPAC(6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCN(CCc3ccc(F)cc3)CC2)c2ccc(Br)cc21
InChIInChI=1S/C21H22BrFN4O/c1-25-19-14-16(22)4-7-18(19)20(24-25)21(28)27-12-10-26(11-13-27)9-8-15-2-5-17(23)6-3-15/h2-7,14H,8-13H2,1H3
InChIKeyIHKAELWLEMWDME-UHFFFAOYSA-N
MW445.34 g/mol
LogP3.48
Rot. Bonds4

About (6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone

(6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 69188471) has the molecular formula C21H22BrFN4O and a molecular weight of 445.34 g/mol. Its IUPAC name is (6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
PubChem CID69188471
Molecular FormulaC21H22BrFN4O
Molecular Weight445.34 g/mol
Exact Mass444.10
IUPAC Name(6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCN(CCc3ccc(F)cc3)CC2)c2ccc(Br)cc21
InChIInChI=1S/C21H22BrFN4O/c1-25-19-14-16(22)4-7-18(19)20(24-25)21(28)27-12-10-26(11-13-27)9-8-15-2-5-17(23)6-3-15/h2-7,14H,8-13H2,1H3
InChIKeyIHKAELWLEMWDME-UHFFFAOYSA-N
XLogP3.48
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone (CID 69188471) is (6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone is Cn1nc(C(=O)N2CCN(CCc3ccc(F)cc3)CC2)c2ccc(Br)cc21.
What is the InChIKey of (6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone?
The InChIKey is IHKAELWLEMWDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O/c1-25-19-14-16(22)4-7-18(19)20(24-25)21(28)27-12-10-26(11-13-27)9-8-15-2-5-17(23)6-3-15/h2-7,14H,8-13H2,1H3.
What are the key properties of (6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone?
(6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 445.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1-methylindazol-3-yl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 69188471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).