5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol

C26H24ClF4N5OS — CID 137156348

IUPAC5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol
SMILESOc1nc(N2CCCN(CCF)CC2)sc1C(Cc1ccc(Cl)cc1C(F)(F)F)=c1ccc2c(c1)C=NN=2
InChIInChI=1S/C26H24ClF4N5OS/c27-19-4-2-17(21(14-19)26(29,30)31)13-20(16-3-5-22-18(12-16)15-32-34-22)23-24(37)33-25(38-23)36-8-1-7-35(9-6-28)10-11-36/h2-5,12,14-15,37H,1,6-11,13H2
InChIKeyPRUJRNLWONETRK-UHFFFAOYSA-N
MW566.02 g/mol
LogP4.41
Rot. Bonds6

About 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol (PubChem CID 137156348) has the molecular formula C26H24ClF4N5OS and a molecular weight of 566.02 g/mol. Its IUPAC name is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol
PubChem CID137156348
Molecular FormulaC26H24ClF4N5OS
Molecular Weight566.02 g/mol
Exact Mass565.13
IUPAC Name5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol
SMILESOc1nc(N2CCCN(CCF)CC2)sc1C(Cc1ccc(Cl)cc1C(F)(F)F)=c1ccc2c(c1)C=NN=2
InChIInChI=1S/C26H24ClF4N5OS/c27-19-4-2-17(21(14-19)26(29,30)31)13-20(16-3-5-22-18(12-16)15-32-34-22)23-24(37)33-25(38-23)36-8-1-7-35(9-6-28)10-11-36/h2-5,12,14-15,37H,1,6-11,13H2
InChIKeyPRUJRNLWONETRK-UHFFFAOYSA-N
XLogP4.41
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.02
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol
CID 137159426
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-ol
CID 137094665
5-[2-(2,4-dichlorophenyl)-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol
CID 137138456
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol
CID 137083719
(2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
CID 137082093
(3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
CID 137078395
5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol
CID 137093463
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-ethylsulfanyl-1,3-thiazol-4-ol
CID 137073006
2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol
CID 137118022
5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol
CID 137103621
N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide
CID 137095159
1-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]amino]cyclopropane-1-carboxylic acid
CID 137062676

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol?
The IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol (CID 137156348) is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol?
The canonical SMILES for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol is Oc1nc(N2CCCN(CCF)CC2)sc1C(Cc1ccc(Cl)cc1C(F)(F)F)=c1ccc2c(c1)C=NN=2.
What is the InChIKey of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol?
The InChIKey is PRUJRNLWONETRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF4N5OS/c27-19-4-2-17(21(14-19)26(29,30)31)13-20(16-3-5-22-18(12-16)15-32-34-22)23-24(37)33-25(38-23)36-8-1-7-35(9-6-28)10-11-36/h2-5,12,14-15,37H,1,6-11,13H2.
What are the key properties of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol?
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol has a molecular weight of 566.02 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol is sourced from PubChem (CID 137156348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).