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

C24H29F6N5O3 — CID 54755562

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

ethyl 4-[3-[[2-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 54755562) has the molecular formula C24H29F6N5O3 and a molecular weight of 549.52 g/mol. Its IUPAC name is ethyl 4-[3-[[2-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[[2-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 54755562
• Molecular Formula: C24H29F6N5O3
• Molecular Weight: 549.52 g/mol
• Exact Mass: 549.22
• IUPAC Name: ethyl 4-[3-[[2-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(CC(F)(F)F)c4ccc(C(F)(F)F)cc34)C2)CC1
• InChI: InChI=1S/C24H29F6N5O3/c1-2-38-22(37)14-3-6-17(7-4-14)34-11-16(12-34)32-20(36)10-31-21-18-9-15(24(28,29)30)5-8-19(18)35(33-21)13-23(25,26)27/h5,8-9,14,16-17H,2-4,6-7,10-13H2,1H3,(H,31,33)(H,32,36)
• InChIKey: JDJZCKOOSFAVKN-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[3-[[2-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (CID 54755562) is ethyl 4-[3-[[2-[[1-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[[2-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(CC(F)(F)F)c4ccc(C(F)(F)F)cc34)C2)CC1.

What is the InChIKey of ethyl 4-[3-[[2-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?

The InChIKey is JDJZCKOOSFAVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F6N5O3/c1-2-38-22(37)14-3-6-17(7-4-14)34-11-16(12-34)32-20(36)10-31-21-18-9-15(24(28,29)30)5-8-19(18)35(33-21)13-23(25,26)27/h5,8-9,14,16-17H,2-4,6-7,10-13H2,1H3,(H,31,33)(H,32,36).

What are the key properties of ethyl 4-[3-[[2-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?

ethyl 4-[3-[[2-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 549.52 g/mol, XLogP of 3.95, 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-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 54755562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).