5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole

C30H32FN3O3S — CID 166917332

IUPAC5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)C2CCOCC2)C1
InChIInChI=1S/C30H32FN3O3S/c1-22-17-29-24(20-32-34(29)26-9-7-25(31)8-10-26)18-28(22)30(19-23-5-3-2-4-6-23)13-14-33(21-30)38(35,36)27-11-15-37-16-12-27/h2-10,17-18,20,27H,11-16,19,21H2,1H3
InChIKeyODEIEBWNCTYHSV-UHFFFAOYSA-N
MW533.67 g/mol
LogP5.17
Rot. Bonds6

About 5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole

5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 166917332) has the molecular formula C30H32FN3O3S and a molecular weight of 533.67 g/mol. Its IUPAC name is 5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
PubChem CID166917332
Molecular FormulaC30H32FN3O3S
Molecular Weight533.67 g/mol
Exact Mass533.21
IUPAC Name5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)C2CCOCC2)C1
InChIInChI=1S/C30H32FN3O3S/c1-22-17-29-24(20-32-34(29)26-9-7-25(31)8-10-26)18-28(22)30(19-23-5-3-2-4-6-23)13-14-33(21-30)38(35,36)27-11-15-37-16-12-27/h2-10,17-18,20,27H,11-16,19,21H2,1H3
InChIKeyODEIEBWNCTYHSV-UHFFFAOYSA-N
XLogP5.17
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 166917332) is 5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)C2CCOCC2)C1.
What is the InChIKey of 5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is ODEIEBWNCTYHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3S/c1-22-17-29-24(20-32-34(29)26-9-7-25(31)8-10-26)18-28(22)30(19-23-5-3-2-4-6-23)13-14-33(21-30)38(35,36)27-11-15-37-16-12-27/h2-10,17-18,20,27H,11-16,19,21H2,1H3.
What are the key properties of 5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 533.67 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-benzyl-1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 166917332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).