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

C23H30F3N5O5S — CID 56678506

IUPACethyl 4-[3-[[2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(S(C)(=O)=O)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H30F3N5O5S/c1-3-36-22(33)14-4-7-17(8-5-14)30-12-16(13-30)28-20(32)11-27-21-18-10-15(23(24,25)26)6-9-19(18)31(29-21)37(2,34)35/h6,9-10,14,16-17H,3-5,7-8,11-13H2,1-2H3,(H,27,29)(H,28,32)
InChIKeyOKJTXDQDWLLOMB-UHFFFAOYSA-N
MW545.58 g/mol
LogP2.20
Rot. Bonds8

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

ethyl 4-[3-[[2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 56678506) has the molecular formula C23H30F3N5O5S and a molecular weight of 545.58 g/mol. Its IUPAC name is ethyl 4-[3-[[2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
PubChem CID56678506
Molecular FormulaC23H30F3N5O5S
Molecular Weight545.58 g/mol
Exact Mass545.19
IUPAC Nameethyl 4-[3-[[2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(S(C)(=O)=O)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H30F3N5O5S/c1-3-36-22(33)14-4-7-17(8-5-14)30-12-16(13-30)28-20(32)11-27-21-18-10-15(23(24,25)26)6-9-19(18)31(29-21)37(2,34)35/h6,9-10,14,16-17H,3-5,7-8,11-13H2,1-2H3,(H,27,29)(H,28,32)
InChIKeyOKJTXDQDWLLOMB-UHFFFAOYSA-N
XLogP2.20
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (CID 56678506) is ethyl 4-[3-[[2-[[1-methylsulfonyl-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-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(S(C)(=O)=O)c4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of ethyl 4-[3-[[2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is OKJTXDQDWLLOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O5S/c1-3-36-22(33)14-4-7-17(8-5-14)30-12-16(13-30)28-20(32)11-27-21-18-10-15(23(24,25)26)6-9-19(18)31(29-21)37(2,34)35/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-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[3-[[2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 545.58 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-[[1-methylsulfonyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 56678506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).