1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole

C27H25F4N3O2S — CID 163541994

IUPAC1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(C(F)(F)F)cc2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C27H25F4N3O2S/c1-18-13-25-20(16-32-34(25)23-9-7-22(28)8-10-23)14-24(18)26(11-12-33(17-26)37(2,35)36)15-19-3-5-21(6-4-19)27(29,30)31/h3-10,13-14,16H,11-12,15,17H2,1-2H3
InChIKeyFBXDHYANOCIMBR-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.64
Rot. Bonds5

About 1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole (PubChem CID 163541994) has the molecular formula C27H25F4N3O2S and a molecular weight of 531.58 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole
PubChem CID163541994
Molecular FormulaC27H25F4N3O2S
Molecular Weight531.58 g/mol
Exact Mass531.16
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(C(F)(F)F)cc2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C27H25F4N3O2S/c1-18-13-25-20(16-32-34(25)23-9-7-22(28)8-10-23)14-24(18)26(11-12-33(17-26)37(2,35)36)15-19-3-5-21(6-4-19)27(29,30)31/h3-10,13-14,16H,11-12,15,17H2,1-2H3
InChIKeyFBXDHYANOCIMBR-UHFFFAOYSA-N
XLogP5.64
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole (CID 163541994) is 1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(C(F)(F)F)cc2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole?
The InChIKey is FBXDHYANOCIMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O2S/c1-18-13-25-20(16-32-34(25)23-9-7-22(28)8-10-23)14-24(18)26(11-12-33(17-26)37(2,35)36)15-19-3-5-21(6-4-19)27(29,30)31/h3-10,13-14,16H,11-12,15,17H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole has a molecular weight of 531.58 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[1-methylsulfonyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]indazole is sourced from PubChem (CID 163541994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).