5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole

C28H27FN6O2S — CID 166916222

IUPAC5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole
SMILESCn1cc(S(=O)(=O)N2CCN(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C[C@H]2Cc2ccccc2)cn1
InChIInChI=1S/C28H27FN6O2S/c1-32-20-27(18-30-32)38(36,37)34-14-13-33(19-26(34)15-21-5-3-2-4-6-21)25-11-12-28-22(16-25)17-31-35(28)24-9-7-23(29)8-10-24/h2-12,16-18,20,26H,13-15,19H2,1H3/t26-/m1/s1
InChIKeyGHNMLLXNCMEGJX-AREMUKBSSA-N
MW530.63 g/mol
LogP4.02
Rot. Bonds6

About 5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole

5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole (PubChem CID 166916222) has the molecular formula C28H27FN6O2S and a molecular weight of 530.63 g/mol. Its IUPAC name is 5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole.

Molecular Properties

Compound Name5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole
PubChem CID166916222
Molecular FormulaC28H27FN6O2S
Molecular Weight530.63 g/mol
Exact Mass530.19
IUPAC Name5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole
SMILESCn1cc(S(=O)(=O)N2CCN(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C[C@H]2Cc2ccccc2)cn1
InChIInChI=1S/C28H27FN6O2S/c1-32-20-27(18-30-32)38(36,37)34-14-13-33(19-26(34)15-21-5-3-2-4-6-21)25-11-12-28-22(16-25)17-31-35(28)24-9-7-23(29)8-10-24/h2-12,16-18,20,26H,13-15,19H2,1H3/t26-/m1/s1
InChIKeyGHNMLLXNCMEGJX-AREMUKBSSA-N
XLogP4.02
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole?
The IUPAC name of 5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole (CID 166916222) is 5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole.
What is the SMILES notation for 5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole?
The canonical SMILES for 5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole is Cn1cc(S(=O)(=O)N2CCN(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C[C@H]2Cc2ccccc2)cn1.
What is the InChIKey of 5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole?
The InChIKey is GHNMLLXNCMEGJX-AREMUKBSSA-N. The full InChI is InChI=1S/C28H27FN6O2S/c1-32-20-27(18-30-32)38(36,37)34-14-13-33(19-26(34)15-21-5-3-2-4-6-21)25-11-12-28-22(16-25)17-31-35(28)24-9-7-23(29)8-10-24/h2-12,16-18,20,26H,13-15,19H2,1H3/t26-/m1/s1.
What are the key properties of 5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole?
5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole has a molecular weight of 530.63 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-benzyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)indazole is sourced from PubChem (CID 166916222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).