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

C25H32F3N5O3 — CID 54756156

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

ethyl 4-[3-[[2-[[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 54756156) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is ethyl 4-[3-[[2-[[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[[2-[[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 54756156
• Molecular Formula: C25H32F3N5O3
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.25
• IUPAC Name: ethyl 4-[3-[[2-[[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
• SMILES: C=CCn1nc(NCC(=O)NC2CN(C3CCC(C(=O)OCC)CC3)C2)c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C25H32F3N5O3/c1-3-11-33-21-10-7-17(25(26,27)28)12-20(21)23(31-33)29-13-22(34)30-18-14-32(15-18)19-8-5-16(6-9-19)24(35)36-4-2/h3,7,10,12,16,18-19H,1,4-6,8-9,11,13-15H2,2H3,(H,29,31)(H,30,34)
• InChIKey: BDWRIURLGQMQKO-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[3-[[2-[[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (CID 54756156) is ethyl 4-[3-[[2-[[1-prop-2-enyl-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-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[[2-[[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is C=CCn1nc(NCC(=O)NC2CN(C3CCC(C(=O)OCC)CC3)C2)c2cc(C(F)(F)F)ccc21.

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

The InChIKey is BDWRIURLGQMQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O3/c1-3-11-33-21-10-7-17(25(26,27)28)12-20(21)23(31-33)29-13-22(34)30-18-14-32(15-18)19-8-5-16(6-9-19)24(35)36-4-2/h3,7,10,12,16,18-19H,1,4-6,8-9,11,13-15H2,2H3,(H,29,31)(H,30,34).

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

ethyl 4-[3-[[2-[[1-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 507.56 g/mol, XLogP of 3.58, 9 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-prop-2-enyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 54756156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).