ethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate

C24H32F3N5O3 — CID 54755560

IUPACethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(CC)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C24H32F3N5O3/c1-3-32-20-10-7-16(24(25,26)27)11-19(20)22(30-32)28-12-21(33)29-17-13-31(14-17)18-8-5-15(6-9-18)23(34)35-4-2/h7,10-11,15,17-18H,3-6,8-9,12-14H2,1-2H3,(H,28,30)(H,29,33)
InChIKeyHLMHWYIWIILJEU-UHFFFAOYSA-N
MW495.55 g/mol
LogP3.41
Rot. Bonds8

About ethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate

ethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 54755560) has the molecular formula C24H32F3N5O3 and a molecular weight of 495.55 g/mol. Its IUPAC name is ethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
PubChem CID54755560
Molecular FormulaC24H32F3N5O3
Molecular Weight495.55 g/mol
Exact Mass495.25
IUPAC Nameethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(CC)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C24H32F3N5O3/c1-3-32-20-10-7-16(24(25,26)27)11-19(20)22(30-32)28-12-21(33)29-17-13-31(14-17)18-8-5-15(6-9-18)23(34)35-4-2/h7,10-11,15,17-18H,3-6,8-9,12-14H2,1-2H3,(H,28,30)(H,29,33)
InChIKeyHLMHWYIWIILJEU-UHFFFAOYSA-N
XLogP3.41
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (CID 54755560) is ethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(CC)c4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of ethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is HLMHWYIWIILJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O3/c1-3-32-20-10-7-16(24(25,26)27)11-19(20)22(30-32)28-12-21(33)29-17-13-31(14-17)18-8-5-15(6-9-18)23(34)35-4-2/h7,10-11,15,17-18H,3-6,8-9,12-14H2,1-2H3,(H,28,30)(H,29,33).
What are the key properties of ethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 495.55 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 54755560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).