1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole

C26H30FN7O3S — CID 168813115

IUPAC1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole
SMILESCOC1CC(N2CCN(S(=O)(=O)c3cnn(C)n3)C[C@H]2c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C26H30FN7O3S/c1-17-10-24-18(14-29-34(24)20-6-4-19(27)5-7-20)11-23(17)25-16-32(38(35,36)26-15-28-31(2)30-26)8-9-33(25)21-12-22(13-21)37-3/h4-7,10-11,14-15,21-22,25H,8-9,12-13,16H2,1-3H3/t21?,22?,25-/m0/s1
InChIKeyNKVIZCZEKXVNNN-OWWUNANSSA-N
MW539.64 g/mol
LogP2.83
Rot. Bonds6

About 1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole

1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole (PubChem CID 168813115) has the molecular formula C26H30FN7O3S and a molecular weight of 539.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole
PubChem CID168813115
Molecular FormulaC26H30FN7O3S
Molecular Weight539.64 g/mol
Exact Mass539.21
IUPAC Name1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole
SMILESCOC1CC(N2CCN(S(=O)(=O)c3cnn(C)n3)C[C@H]2c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C26H30FN7O3S/c1-17-10-24-18(14-29-34(24)20-6-4-19(27)5-7-20)11-23(17)25-16-32(38(35,36)26-15-28-31(2)30-26)8-9-33(25)21-12-22(13-21)37-3/h4-7,10-11,14-15,21-22,25H,8-9,12-13,16H2,1-3H3/t21?,22?,25-/m0/s1
InChIKeyNKVIZCZEKXVNNN-OWWUNANSSA-N
XLogP2.83
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-fluorophenyl)-6-methyl-5-[(2S)-4-(2-methyltriazol-4-yl)sulfonyl-1-(oxetan-3-yl)piperazin-2-yl]indazole
CID 168812942
1-(4-fluorophenyl)-6-methyl-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813134
1-[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]propan-2-one
CID 168813207
5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168812921
1-(4-fluorophenyl)-6-methyl-5-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole
CID 168812810
5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813238
1-(4-fluorophenyl)-6-methyl-5-[(2S)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813243
4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one
CID 168812830
1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168812898
6-fluoro-1-(4-fluorophenyl)-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813143
1-(6-methoxy-5-methyl-3-pyridinyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]indazole
CID 168813094
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-pyridin-2-ylsulfonylpiperazin-2-yl]indazole
CID 168813291

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole?
The IUPAC name of 1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole (CID 168813115) is 1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole?
The canonical SMILES for 1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole is COC1CC(N2CCN(S(=O)(=O)c3cnn(C)n3)C[C@H]2c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole?
The InChIKey is NKVIZCZEKXVNNN-OWWUNANSSA-N. The full InChI is InChI=1S/C26H30FN7O3S/c1-17-10-24-18(14-29-34(24)20-6-4-19(27)5-7-20)11-23(17)25-16-32(38(35,36)26-15-28-31(2)30-26)8-9-33(25)21-12-22(13-21)37-3/h4-7,10-11,14-15,21-22,25H,8-9,12-13,16H2,1-3H3/t21?,22?,25-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole?
1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole has a molecular weight of 539.64 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole is sourced from PubChem (CID 168813115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).