1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole

C25H28FN7OS — CID 168961443

IUPAC1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(Sc2cnn(C)n2)CCN1CC1COC1
InChIInChI=1S/C25H28FN7OS/c1-17-9-23-19(11-28-33(23)21-5-3-20(26)4-6-21)10-22(17)24-14-32(35-25-12-27-30(2)29-25)8-7-31(24)13-18-15-34-16-18/h3-6,9-12,18,24H,7-8,13-16H2,1-2H3
InChIKeyCREFYPOMYMSGOH-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.61
Rot. Bonds6

About 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole (PubChem CID 168961443) has the molecular formula C25H28FN7OS and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole
PubChem CID168961443
Molecular FormulaC25H28FN7OS
Molecular Weight493.61 g/mol
Exact Mass493.21
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(Sc2cnn(C)n2)CCN1CC1COC1
InChIInChI=1S/C25H28FN7OS/c1-17-9-23-19(11-28-33(23)21-5-3-20(26)4-6-21)10-22(17)24-14-32(35-25-12-27-30(2)29-25)8-7-31(24)13-18-15-34-16-18/h3-6,9-12,18,24H,7-8,13-16H2,1-2H3
InChIKeyCREFYPOMYMSGOH-UHFFFAOYSA-N
XLogP3.61
TPSA64.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole (CID 168961443) is 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(Sc2cnn(C)n2)CCN1CC1COC1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole?
The InChIKey is CREFYPOMYMSGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7OS/c1-17-9-23-19(11-28-33(23)21-5-3-20(26)4-6-21)10-22(17)24-14-32(35-25-12-27-30(2)29-25)8-7-31(24)13-18-15-34-16-18/h3-6,9-12,18,24H,7-8,13-16H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole has a molecular weight of 493.61 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole is sourced from PubChem (CID 168961443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).