5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole

C33H36FN5O2S — CID 166916874

IUPAC5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole
SMILESCCCn1cc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C(C)C)C2)cn1
InChIInChI=1S/C33H36FN5O2S/c1-4-15-37-22-29(21-35-37)42(40,41)38-16-14-33(23-38,19-25-8-6-5-7-9-25)31-17-26-20-36-39(28-12-10-27(34)11-13-28)32(26)18-30(31)24(2)3/h5-13,17-18,20-22,24H,4,14-16,19,23H2,1-3H3
InChIKeyIPDMFIPOYPUYGX-UHFFFAOYSA-N
MW585.75 g/mol
LogP6.47
Rot. Bonds9

About 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole

5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole (PubChem CID 166916874) has the molecular formula C33H36FN5O2S and a molecular weight of 585.75 g/mol. Its IUPAC name is 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole.

Molecular Properties

Compound Name5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole
PubChem CID166916874
Molecular FormulaC33H36FN5O2S
Molecular Weight585.75 g/mol
Exact Mass585.26
IUPAC Name5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole
SMILESCCCn1cc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C(C)C)C2)cn1
InChIInChI=1S/C33H36FN5O2S/c1-4-15-37-22-29(21-35-37)42(40,41)38-16-14-33(23-38,19-25-8-6-5-7-9-25)31-17-26-20-36-39(28-12-10-27(34)11-13-28)32(26)18-30(31)24(2)3/h5-13,17-18,20-22,24H,4,14-16,19,23H2,1-3H3
InChIKeyIPDMFIPOYPUYGX-UHFFFAOYSA-N
XLogP6.47
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole?
The IUPAC name of 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole (CID 166916874) is 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole.
What is the SMILES notation for 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole?
The canonical SMILES for 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole is CCCn1cc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C(C)C)C2)cn1.
What is the InChIKey of 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole?
The InChIKey is IPDMFIPOYPUYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O2S/c1-4-15-37-22-29(21-35-37)42(40,41)38-16-14-33(23-38,19-25-8-6-5-7-9-25)31-17-26-20-36-39(28-12-10-27(34)11-13-28)32(26)18-30(31)24(2)3/h5-13,17-18,20-22,24H,4,14-16,19,23H2,1-3H3.
What are the key properties of 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole?
5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole has a molecular weight of 585.75 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole is sourced from PubChem (CID 166916874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).