5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole

C26H30F4N4OS — CID 168961591

IUPAC5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(S(=O)C2CCC2)CCN1CC(C)C(F)(F)F
InChIInChI=1S/C26H30F4N4OS/c1-17-12-24-19(14-31-34(24)21-8-6-20(27)7-9-21)13-23(17)25-16-33(36(35)22-4-3-5-22)11-10-32(25)15-18(2)26(28,29)30/h6-9,12-14,18,22,25H,3-5,10-11,15-16H2,1-2H3
InChIKeyWMRBDPMRAWPYLL-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.55
Rot. Bonds6

About 5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole

5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 168961591) has the molecular formula C26H30F4N4OS and a molecular weight of 522.61 g/mol. Its IUPAC name is 5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
PubChem CID168961591
Molecular FormulaC26H30F4N4OS
Molecular Weight522.61 g/mol
Exact Mass522.21
IUPAC Name5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(S(=O)C2CCC2)CCN1CC(C)C(F)(F)F
InChIInChI=1S/C26H30F4N4OS/c1-17-12-24-19(14-31-34(24)21-8-6-20(27)7-9-21)13-23(17)25-16-33(36(35)22-4-3-5-22)11-10-32(25)15-18(2)26(28,29)30/h6-9,12-14,18,22,25H,3-5,10-11,15-16H2,1-2H3
InChIKeyWMRBDPMRAWPYLL-UHFFFAOYSA-N
XLogP5.55
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-6-methyl-5-[1-(2-methylpropyl)-4-pyridin-2-ylsulfinylpiperazin-2-yl]indazole
CID 168961535
5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168961432
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-[4-(2-methyltriazol-4-yl)sulfinyl-1-propylpiperazin-2-yl]indazole
CID 168961592
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-(2-methylpropylsulfonyl)piperazin-2-yl]indazole
CID 168812766
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)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole
CID 168813023
(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N,N-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-sulfonamide
CID 168812762
1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole
CID 168961552
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-pyridin-2-ylsulfonylpiperazin-2-yl]indazole
CID 168813291
5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
CID 168813156
4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
CID 168812920

Frequently Asked Questions

What is the IUPAC name of 5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 168961591) is 5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(S(=O)C2CCC2)CCN1CC(C)C(F)(F)F.
What is the InChIKey of 5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is WMRBDPMRAWPYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N4OS/c1-17-12-24-19(14-31-34(24)21-8-6-20(27)7-9-21)13-23(17)25-16-33(36(35)22-4-3-5-22)11-10-32(25)15-18(2)26(28,29)30/h6-9,12-14,18,22,25H,3-5,10-11,15-16H2,1-2H3.
What are the key properties of 5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 522.61 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyclobutylsulfinyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 168961591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).