1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole

C27H26FN7OS — CID 168961456

IUPAC1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(S(=O)c2cnn(C)n2)CCN1c1ccccc1
InChIInChI=1S/C27H26FN7OS/c1-19-14-25-20(16-30-35(25)23-10-8-21(28)9-11-23)15-24(19)26-18-33(37(36)27-17-29-32(2)31-27)12-13-34(26)22-6-4-3-5-7-22/h3-11,14-17,26H,12-13,18H2,1-2H3
InChIKeyQROYSVXAOCJELO-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.19
Rot. Bonds5

About 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole (PubChem CID 168961456) has the molecular formula C27H26FN7OS and a molecular weight of 515.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole
PubChem CID168961456
Molecular FormulaC27H26FN7OS
Molecular Weight515.62 g/mol
Exact Mass515.19
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(S(=O)c2cnn(C)n2)CCN1c1ccccc1
InChIInChI=1S/C27H26FN7OS/c1-19-14-25-20(16-30-35(25)23-10-8-21(28)9-11-23)15-24(19)26-18-33(37(36)27-17-29-32(2)31-27)12-13-34(26)22-6-4-3-5-7-22/h3-11,14-17,26H,12-13,18H2,1-2H3
InChIKeyQROYSVXAOCJELO-UHFFFAOYSA-N
XLogP4.19
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-propylpiperazin-2-yl]indazole
CID 168961592
ethane;1-(4-fluorophenyl)-5-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-6-methylindazole
CID 168961554
1-(4-fluorophenyl)-6-methyl-5-[1-(2-methylpropyl)-4-pyridin-2-ylsulfinylpiperazin-2-yl]indazole
CID 168961535
1-(4-fluorophenyl)-6-methylindazole;[3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 168960768
5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813238
5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168961481
1-(4-fluorophenyl)-6-methyl-5-[(2S)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813243
5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole
CID 168961526
5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168961591
5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813101
1-(4-fluorophenyl)-6-methyl-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813134
1-(4-fluorophenyl)-6-methyl-5-[(2S)-4-(2-methyltriazol-4-yl)sulfonyl-1-(oxetan-3-yl)piperazin-2-yl]indazole
CID 168812942

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole (CID 168961456) is 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(S(=O)c2cnn(C)n2)CCN1c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole?
The InChIKey is QROYSVXAOCJELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7OS/c1-19-14-25-20(16-30-35(25)23-10-8-21(28)9-11-23)15-24(19)26-18-33(37(36)27-17-29-32(2)31-27)12-13-34(26)22-6-4-3-5-7-22/h3-11,14-17,26H,12-13,18H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole has a molecular weight of 515.62 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole is sourced from PubChem (CID 168961456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).