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

C22H28F3N5O3 — CID 54755081

IUPACethyl 4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C22H28F3N5O3/c1-2-33-21(32)13-3-6-16(7-4-13)30-11-15(12-30)27-19(31)10-26-20-17-9-14(22(23,24)25)5-8-18(17)28-29-20/h5,8-9,13,15-16H,2-4,6-7,10-12H2,1H3,(H,27,31)(H2,26,28,29)
InChIKeyBFNOLBZMRSIRMC-UHFFFAOYSA-N
MW467.49 g/mol
LogP2.92
Rot. Bonds7

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

ethyl 4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 54755081) has the molecular formula C22H28F3N5O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is ethyl 4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
PubChem CID54755081
Molecular FormulaC22H28F3N5O3
Molecular Weight467.49 g/mol
Exact Mass467.21
IUPAC Nameethyl 4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C22H28F3N5O3/c1-2-33-21(32)13-3-6-16(7-4-13)30-11-15(12-30)27-19(31)10-26-20-17-9-14(22(23,24)25)5-8-18(17)28-29-20/h5,8-9,13,15-16H,2-4,6-7,10-12H2,1H3,(H,27,31)(H2,26,28,29)
InChIKeyBFNOLBZMRSIRMC-UHFFFAOYSA-N
XLogP2.92
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (CID 54755081) is ethyl 4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of ethyl 4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is BFNOLBZMRSIRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3/c1-2-33-21(32)13-3-6-16(7-4-13)30-11-15(12-30)27-19(31)10-26-20-17-9-14(22(23,24)25)5-8-18(17)28-29-20/h5,8-9,13,15-16H,2-4,6-7,10-12H2,1H3,(H,27,31)(H2,26,28,29).
What are the key properties of ethyl 4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 467.49 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 54755081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).