2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone

C21H20BrFN4O2 — CID 24937824

IUPAC2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCn1nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c2ccc(Br)cc21
InChIInChI=1S/C21H20BrFN4O2/c1-25-18-12-15(22)4-7-17(18)20(24-25)21(29)27-10-8-26(9-11-27)13-19(28)14-2-5-16(23)6-3-14/h2-7,12H,8-11,13H2,1H3
InChIKeyOPOQRMBBPGIJJX-UHFFFAOYSA-N
MW459.32 g/mol
LogP3.12
Rot. Bonds4

About 2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone

2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 24937824) has the molecular formula C21H20BrFN4O2 and a molecular weight of 459.32 g/mol. Its IUPAC name is 2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID24937824
Molecular FormulaC21H20BrFN4O2
Molecular Weight459.32 g/mol
Exact Mass458.08
IUPAC Name2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCn1nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c2ccc(Br)cc21
InChIInChI=1S/C21H20BrFN4O2/c1-25-18-12-15(22)4-7-17(18)20(24-25)21(29)27-10-8-26(9-11-27)13-19(28)14-2-5-16(23)6-3-14/h2-7,12H,8-11,13H2,1H3
InChIKeyOPOQRMBBPGIJJX-UHFFFAOYSA-N
XLogP3.12
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone (CID 24937824) is 2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone is Cn1nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c2ccc(Br)cc21.
What is the InChIKey of 2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is OPOQRMBBPGIJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN4O2/c1-25-18-12-15(22)4-7-17(18)20(24-25)21(29)27-10-8-26(9-11-27)13-19(28)14-2-5-16(23)6-3-14/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 459.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 24937824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).