5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole

C21H18F3N3S — CID 150763661

IUPAC5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole
SMILESCCc1sc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)nc1C
InChIInChI=1S/C21H18F3N3S/c1-3-19-13(2)25-20(28-19)16-8-5-9-18-17(16)12-27(26-18)11-14-6-4-7-15(10-14)21(22,23)24/h4-10,12H,3,11H2,1-2H3
InChIKeyJYIYRFLVGVFFCQ-UHFFFAOYSA-N
MW401.46 g/mol
LogP6.10
Rot. Bonds4

About 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole

5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole (PubChem CID 150763661) has the molecular formula C21H18F3N3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole
PubChem CID150763661
Molecular FormulaC21H18F3N3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole
SMILESCCc1sc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)nc1C
InChIInChI=1S/C21H18F3N3S/c1-3-19-13(2)25-20(28-19)16-8-5-9-18-17(16)12-27(26-18)11-14-6-4-7-15(10-14)21(22,23)24/h4-10,12H,3,11H2,1-2H3
InChIKeyJYIYRFLVGVFFCQ-UHFFFAOYSA-N
XLogP6.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US11608337, Example 40
CID 132085886
5-[1-[(4-Fluorophenyl)methyl]-3-pyrazolyl]-2-phenylthiazole
CID 1476746
(E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile
CID 6089311
4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-(1-methylindol-3-yl)-1,3-thiazole
CID 14810922
5-[(3-Phenylindazol-1-yl)methyl]-1,3-thiazole
CID 73504778
2-[(3-Phenylindazol-1-yl)methyl]-1,3-thiazole
CID 73504779
4-[[4-(1-Methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809652
N-[2-methyl-3-(1-methylindazol-4-yl)phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 132229964
2-[[6-(4-Fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3-thiazole
CID 155388660
2-[[6-(2,4-Difluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3-thiazole
CID 155388716
4-[[6-[3-(Difluoromethyl)-4-fluorophenyl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 155388940
2-[[6-[3-(Difluoromethyl)-4-fluorophenyl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-5-methyl-1,3-thiazole
CID 155389050

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole?
The IUPAC name of 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole (CID 150763661) is 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole.
What is the SMILES notation for 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole?
The canonical SMILES for 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole is CCc1sc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)nc1C.
What is the InChIKey of 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole?
The InChIKey is JYIYRFLVGVFFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3S/c1-3-19-13(2)25-20(28-19)16-8-5-9-18-17(16)12-27(26-18)11-14-6-4-7-15(10-14)21(22,23)24/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole?
5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole has a molecular weight of 401.46 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole is sourced from PubChem (CID 150763661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).