1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole

C28H26F2N6O3S — CID 166916668

IUPAC1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(F)cc2)CCN(S(=O)(=O)c2cnn(C)n2)C1
InChIInChI=1S/C28H26F2N6O3S/c1-34-31-17-27(33-34)40(37,38)35-12-11-28(18-35,15-19-3-5-21(29)6-4-19)24-13-20-16-32-36(25(20)14-26(24)39-2)23-9-7-22(30)8-10-23/h3-10,13-14,16-17H,11-12,15,18H2,1-2H3
InChIKeyPJLCSFKVEWPGIQ-UHFFFAOYSA-N
MW564.62 g/mol
LogP4.02
Rot. Bonds7

About 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole

1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole (PubChem CID 166916668) has the molecular formula C28H26F2N6O3S and a molecular weight of 564.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole
PubChem CID166916668
Molecular FormulaC28H26F2N6O3S
Molecular Weight564.62 g/mol
Exact Mass564.18
IUPAC Name1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(F)cc2)CCN(S(=O)(=O)c2cnn(C)n2)C1
InChIInChI=1S/C28H26F2N6O3S/c1-34-31-17-27(33-34)40(37,38)35-12-11-28(18-35,15-19-3-5-21(29)6-4-19)24-13-20-16-32-36(25(20)14-26(24)39-2)23-9-7-22(30)8-10-23/h3-10,13-14,16-17H,11-12,15,18H2,1-2H3
InChIKeyPJLCSFKVEWPGIQ-UHFFFAOYSA-N
XLogP4.02
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

US11787780, Example 144
CID 166916291
US11787780, Example 217
CID 166916671
US11787780, Example 218
CID 166916686
US11787780, Example 160
CID 166916870
US11787780, Example 166
CID 166916890
US11787780, Example 162
CID 166916908
US11787780, Example 161
CID 166916909
US11787780, Example 243
CID 166917295
US11787780, Example 212
CID 166917316
US11787780, Example 265
CID 163811298
US11787780, Example 321
CID 166917148
US20250115583, Example 44
CID 168961032

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole?
The IUPAC name of 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole (CID 166916668) is 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole?
The canonical SMILES for 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole is COc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(F)cc2)CCN(S(=O)(=O)c2cnn(C)n2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole?
The InChIKey is PJLCSFKVEWPGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3S/c1-34-31-17-27(33-34)40(37,38)35-12-11-28(18-35,15-19-3-5-21(29)6-4-19)24-13-20-16-32-36(25(20)14-26(24)39-2)23-9-7-22(30)8-10-23/h3-10,13-14,16-17H,11-12,15,18H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole?
1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole has a molecular weight of 564.62 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole is sourced from PubChem (CID 166916668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).