4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole

C25H25F4N5O3S2 — CID 168812824

IUPAC4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(S(=O)(=O)c2csc(C)n2)CCN1CCC(F)(F)F
InChIInChI=1S/C25H25F4N5O3S2/c1-16-31-24(15-38-16)39(35,36)33-10-9-32(8-7-25(27,28)29)22(14-33)20-11-17-13-30-34(21(17)12-23(20)37-2)19-5-3-18(26)4-6-19/h3-6,11-13,15,22H,7-10,14H2,1-2H3
InChIKeyDRJKEGDLNZJQCN-UHFFFAOYSA-N
MW583.63 g/mol
LogP4.94
Rot. Bonds7

About 4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole

4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole (PubChem CID 168812824) has the molecular formula C25H25F4N5O3S2 and a molecular weight of 583.63 g/mol. Its IUPAC name is 4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
PubChem CID168812824
Molecular FormulaC25H25F4N5O3S2
Molecular Weight583.63 g/mol
Exact Mass583.13
IUPAC Name4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(S(=O)(=O)c2csc(C)n2)CCN1CCC(F)(F)F
InChIInChI=1S/C25H25F4N5O3S2/c1-16-31-24(15-38-16)39(35,36)33-10-9-32(8-7-25(27,28)29)22(14-33)20-11-17-13-30-34(21(17)12-23(20)37-2)19-5-3-18(26)4-6-19/h3-6,11-13,15,22H,7-10,14H2,1-2H3
InChIKeyDRJKEGDLNZJQCN-UHFFFAOYSA-N
XLogP4.94
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.63
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
The IUPAC name of 4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole (CID 168812824) is 4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole is COc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(S(=O)(=O)c2csc(C)n2)CCN1CCC(F)(F)F.
What is the InChIKey of 4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
The InChIKey is DRJKEGDLNZJQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O3S2/c1-16-31-24(15-38-16)39(35,36)33-10-9-32(8-7-25(27,28)29)22(14-33)20-11-17-13-30-34(21(17)12-23(20)37-2)19-5-3-18(26)4-6-19/h3-6,11-13,15,22H,7-10,14H2,1-2H3.
What are the key properties of 4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole has a molecular weight of 583.63 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole is sourced from PubChem (CID 168812824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).