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

C20H19BrFN3O3S — CID 90589675

IUPAC(6-bromo-2-methylindazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
SMILESCn1nc2cc(Br)ccc2c1C(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19BrFN3O3S/c1-24-19(17-7-2-13(21)12-18(17)23-24)20(26)25-10-8-16(9-11-25)29(27,28)15-5-3-14(22)4-6-15/h2-7,12,16H,8-11H2,1H3
InChIKeyIVEORXJPEZQFLK-UHFFFAOYSA-N
MW480.36 g/mol
LogP3.55
Rot. Bonds3

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

(6-bromo-2-methylindazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone (PubChem CID 90589675) has the molecular formula C20H19BrFN3O3S and a molecular weight of 480.36 g/mol. Its IUPAC name is (6-bromo-2-methylindazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-2-methylindazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
PubChem CID90589675
Molecular FormulaC20H19BrFN3O3S
Molecular Weight480.36 g/mol
Exact Mass479.03
IUPAC Name(6-bromo-2-methylindazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
SMILESCn1nc2cc(Br)ccc2c1C(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19BrFN3O3S/c1-24-19(17-7-2-13(21)12-18(17)23-24)20(26)25-10-8-16(9-11-25)29(27,28)15-5-3-14(22)4-6-15/h2-7,12,16H,8-11H2,1H3
InChIKeyIVEORXJPEZQFLK-UHFFFAOYSA-N
XLogP3.55
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-methylindazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone?
The IUPAC name of (6-bromo-2-methylindazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone (CID 90589675) is (6-bromo-2-methylindazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone.
What is the SMILES notation for (6-bromo-2-methylindazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone?
The canonical SMILES for (6-bromo-2-methylindazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone is Cn1nc2cc(Br)ccc2c1C(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (6-bromo-2-methylindazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone?
The InChIKey is IVEORXJPEZQFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O3S/c1-24-19(17-7-2-13(21)12-18(17)23-24)20(26)25-10-8-16(9-11-25)29(27,28)15-5-3-14(22)4-6-15/h2-7,12,16H,8-11H2,1H3.
What are the key properties of (6-bromo-2-methylindazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone?
(6-bromo-2-methylindazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone has a molecular weight of 480.36 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-methylindazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone is sourced from PubChem (CID 90589675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).