1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone

C32H35FN4O3S — CID 166916245

IUPAC1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)CC1
InChIInChI=1S/C32H35FN4O3S/c1-23-18-31-26(21-34-37(31)28-10-8-27(33)9-11-28)19-30(23)32(20-25-6-4-3-5-7-25)14-17-36(22-32)41(39,40)29-12-15-35(16-13-29)24(2)38/h3-11,18-19,21,29H,12-17,20,22H2,1-2H3
InChIKeyDSJLYEMBSQTAHG-UHFFFAOYSA-N
MW574.72 g/mol
LogP5.00
Rot. Bonds6

About 1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone

1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone (PubChem CID 166916245) has the molecular formula C32H35FN4O3S and a molecular weight of 574.72 g/mol. Its IUPAC name is 1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone
PubChem CID166916245
Molecular FormulaC32H35FN4O3S
Molecular Weight574.72 g/mol
Exact Mass574.24
IUPAC Name1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)CC1
InChIInChI=1S/C32H35FN4O3S/c1-23-18-31-26(21-34-37(31)28-10-8-27(33)9-11-28)19-30(23)32(20-25-6-4-3-5-7-25)14-17-36(22-32)41(39,40)29-12-15-35(16-13-29)24(2)38/h3-11,18-19,21,29H,12-17,20,22H2,1-2H3
InChIKeyDSJLYEMBSQTAHG-UHFFFAOYSA-N
XLogP5.00
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone (CID 166916245) is 1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone is CC(=O)N1CCC(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)CC1.
What is the InChIKey of 1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone?
The InChIKey is DSJLYEMBSQTAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O3S/c1-23-18-31-26(21-34-37(31)28-10-8-27(33)9-11-28)19-30(23)32(20-25-6-4-3-5-7-25)14-17-36(22-32)41(39,40)29-12-15-35(16-13-29)24(2)38/h3-11,18-19,21,29H,12-17,20,22H2,1-2H3.
What are the key properties of 1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone?
1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone has a molecular weight of 574.72 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]sulfonylpiperidin-1-yl]ethanone is sourced from PubChem (CID 166916245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).