2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide

C25H31F3N6O2S — CID 54755559

IUPAC2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide
SMILESCCn1nc(NCC(=O)NC2CN(C3CCC(O)(c4cnc(C)s4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C25H31F3N6O2S/c1-3-34-20-5-4-16(25(26,27)28)10-19(20)23(32-34)30-12-22(35)31-17-13-33(14-17)18-6-8-24(36,9-7-18)21-11-29-15(2)37-21/h4-5,10-11,17-18,36H,3,6-9,12-14H2,1-2H3,(H,30,32)(H,31,35)
InChIKeyFPIRXWCHAVRJNC-UHFFFAOYSA-N
MW536.62 g/mol
LogP3.88
Rot. Bonds7

About 2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide

2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide (PubChem CID 54755559) has the molecular formula C25H31F3N6O2S and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide
PubChem CID54755559
Molecular FormulaC25H31F3N6O2S
Molecular Weight536.62 g/mol
Exact Mass536.22
IUPAC Name2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide
SMILESCCn1nc(NCC(=O)NC2CN(C3CCC(O)(c4cnc(C)s4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C25H31F3N6O2S/c1-3-34-20-5-4-16(25(26,27)28)10-19(20)23(32-34)30-12-22(35)31-17-13-33(14-17)18-6-8-24(36,9-7-18)21-11-29-15(2)37-21/h4-5,10-11,17-18,36H,3,6-9,12-14H2,1-2H3,(H,30,32)(H,31,35)
InChIKeyFPIRXWCHAVRJNC-UHFFFAOYSA-N
XLogP3.88
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide
CID 58548742
N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide
CID 54771978
N-[1-[4-hydroxy-4-(1-hydroxy-2,2-dimethylpropyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 118176353
3-[[2-oxo-2-[[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]amino]ethyl]amino]-N-propyl-5-(trifluoromethyl)indazole-1-carboxamide
CID 67479024
N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 123240699
N-(azetidin-3-yl)-2-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
CID 86660183
N-[1-[4-(1-hydroxy-2,2-dimethylpropyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769072
N-ethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide
CID 54769306
N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(6-methylquinazolin-4-yl)amino]acetamide
CID 58562914
N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-2-methyl-5-(trifluoromethyl)benzamide
CID 59361554
N-tert-butyl-3-[[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide;N-[1-(4-ethylcyclohexyl)azetidin-3-yl]-2-[[1-(2-hydroxyethyl)-5-methylindazol-3-yl]amino]acetamide;3-[[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-methylindazole-1-carboxamide
CID 158287885
N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54771513

Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide?
The IUPAC name of 2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide (CID 54755559) is 2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide.
What is the SMILES notation for 2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide?
The canonical SMILES for 2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide is CCn1nc(NCC(=O)NC2CN(C3CCC(O)(c4cnc(C)s4)CC3)C2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide?
The InChIKey is FPIRXWCHAVRJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2S/c1-3-34-20-5-4-16(25(26,27)28)10-19(20)23(32-34)30-12-22(35)31-17-13-33(14-17)18-6-8-24(36,9-7-18)21-11-29-15(2)37-21/h4-5,10-11,17-18,36H,3,6-9,12-14H2,1-2H3,(H,30,32)(H,31,35).
What are the key properties of 2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide?
2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide has a molecular weight of 536.62 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 54755559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).