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

C23H30F3N5O3 — CID 56671925

IUPACethyl 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H30F3N5O3/c1-3-34-22(33)14-4-7-17(8-5-14)31-12-16(13-31)28-20(32)11-27-21-18-10-15(23(24,25)26)6-9-19(18)30(2)29-21/h6,9-10,14,16-17H,3-5,7-8,11-13H2,1-2H3,(H,27,29)(H,28,32)
InChIKeyQTKVWRRRHCBCAH-UHFFFAOYSA-N
MW481.52 g/mol
LogP2.93
Rot. Bonds7

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

ethyl 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 56671925) has the molecular formula C23H30F3N5O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is ethyl 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
PubChem CID56671925
Molecular FormulaC23H30F3N5O3
Molecular Weight481.52 g/mol
Exact Mass481.23
IUPAC Nameethyl 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H30F3N5O3/c1-3-34-22(33)14-4-7-17(8-5-14)31-12-16(13-31)28-20(32)11-27-21-18-10-15(23(24,25)26)6-9-19(18)30(2)29-21/h6,9-10,14,16-17H,3-5,7-8,11-13H2,1-2H3,(H,27,29)(H,28,32)
InChIKeyQTKVWRRRHCBCAH-UHFFFAOYSA-N
XLogP2.93
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.93
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-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (CID 56671925) is ethyl 4-[3-[[2-[[1-methyl-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-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of ethyl 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is QTKVWRRRHCBCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O3/c1-3-34-22(33)14-4-7-17(8-5-14)31-12-16(13-31)28-20(32)11-27-21-18-10-15(23(24,25)26)6-9-19(18)30(2)29-21/h6,9-10,14,16-17H,3-5,7-8,11-13H2,1-2H3,(H,27,29)(H,28,32).
What are the key properties of ethyl 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[3-[[2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 481.52 g/mol, XLogP of 2.93, 7 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-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 56671925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).