1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole

C25H30FN7O3S — CID 168813314

IUPAC1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(S(=O)(=O)c2cnn(C)n2)CCN1CC(C)C
InChIInChI=1S/C25H30FN7O3S/c1-17(2)15-31-9-10-32(37(34,35)25-14-27-30(3)29-25)16-23(31)21-11-18-13-28-33(22(18)12-24(21)36-4)20-7-5-19(26)6-8-20/h5-8,11-14,17,23H,9-10,15-16H2,1-4H3
InChIKeyMRGOGRXLIWBIFG-UHFFFAOYSA-N
MW527.63 g/mol
LogP3.01
Rot. Bonds7

About 1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole

1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole (PubChem CID 168813314) has the molecular formula C25H30FN7O3S and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
PubChem CID168813314
Molecular FormulaC25H30FN7O3S
Molecular Weight527.63 g/mol
Exact Mass527.21
IUPAC Name1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(S(=O)(=O)c2cnn(C)n2)CCN1CC(C)C
InChIInChI=1S/C25H30FN7O3S/c1-17(2)15-31-9-10-32(37(34,35)25-14-27-30(3)29-25)16-23(31)21-11-18-13-28-33(22(18)12-24(21)36-4)20-7-5-19(26)6-8-20/h5-8,11-14,17,23H,9-10,15-16H2,1-4H3
InChIKeyMRGOGRXLIWBIFG-UHFFFAOYSA-N
XLogP3.01
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole (CID 168813314) is 1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole is COc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(S(=O)(=O)c2cnn(C)n2)CCN1CC(C)C.
What is the InChIKey of 1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole?
The InChIKey is MRGOGRXLIWBIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O3S/c1-17(2)15-31-9-10-32(37(34,35)25-14-27-30(3)29-25)16-23(31)21-11-18-13-28-33(22(18)12-24(21)36-4)20-7-5-19(26)6-8-20/h5-8,11-14,17,23H,9-10,15-16H2,1-4H3.
What are the key properties of 1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole?
1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole has a molecular weight of 527.63 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methoxy-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole is sourced from PubChem (CID 168813314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).