methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate

C26H34F3N5O5 — CID 170436477

About methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate

methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate (PubChem CID 170436477) has the molecular formula C26H34F3N5O5 and a molecular weight of 553.58 g/mol. Its IUPAC name is methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate
• PubChem CID: 170436477
• Molecular Formula: C26H34F3N5O5
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.25
• IUPAC Name: methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate
• SMILES: COC(=O)c1cc2nn(C3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2cc1NC(=O)C(F)(F)F
• InChI: InChI=1S/C26H34F3N5O5/c1-25(2,3)39-24(37)33-11-9-32(10-12-33)17-5-7-18(8-6-17)34-15-16-13-21(30-23(36)26(27,28)29)19(22(35)38-4)14-20(16)31-34/h13-15,17-18H,5-12H2,1-4H3,(H,30,36)
• InChIKey: SYKOGBXIEDTTEP-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate?

The IUPAC name of methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate (CID 170436477) is methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate.

What is the SMILES notation for methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate?

The canonical SMILES for methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate is COC(=O)c1cc2nn(C3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2cc1NC(=O)C(F)(F)F.

What is the InChIKey of methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate?

The InChIKey is SYKOGBXIEDTTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O5/c1-25(2,3)39-24(37)33-11-9-32(10-12-33)17-5-7-18(8-6-17)34-15-16-13-21(30-23(36)26(27,28)29)19(22(35)38-4)14-20(16)31-34/h13-15,17-18H,5-12H2,1-4H3,(H,30,36).

What are the key properties of methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate?

methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate has a molecular weight of 553.58 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate is sourced from PubChem (CID 170436477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).