[4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate

C43H48F4N8O5 — CID 68547928

About [4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate

[4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 68547928) has the molecular formula C43H48F4N8O5 and a molecular weight of 832.90 g/mol. Its IUPAC name is [4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 68547928
• Molecular Formula: C43H48F4N8O5
• Molecular Weight: 832.90 g/mol
• Exact Mass: 832.37
• IUPAC Name: [4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(CN(Cc2cc(C)n(C)n2)C2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(OC(=O)C(F)(F)F)cc4CN4CCOCC4)c3)CC2)nn1C
• InChI: InChI=1S/C43H48F4N8O5/c1-27-18-33(50-52(27)3)25-55(26-34-19-28(2)53(4)51-34)35-10-8-32(9-11-35)49-40(56)39-22-31(44)23-48-41(39)59-36-7-5-6-29(20-36)38-13-12-37(60-42(57)43(45,46)47)21-30(38)24-54-14-16-58-17-15-54/h5-7,12-13,18-23,32,35H,8-11,14-17,24-26H2,1-4H3,(H,49,56)
• InChIKey: QHXRXHAAYATZNU-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 128.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.90
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate (CID 68547928) is [4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate is Cc1cc(CN(Cc2cc(C)n(C)n2)C2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(OC(=O)C(F)(F)F)cc4CN4CCOCC4)c3)CC2)nn1C.

What is the InChIKey of [4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate?

The InChIKey is QHXRXHAAYATZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F4N8O5/c1-27-18-33(50-52(27)3)25-55(26-34-19-28(2)53(4)51-34)35-10-8-32(9-11-35)49-40(56)39-22-31(44)23-48-41(39)59-36-7-5-6-29(20-36)38-13-12-37(60-42(57)43(45,46)47)21-30(38)24-54-14-16-58-17-15-54/h5-7,12-13,18-23,32,35H,8-11,14-17,24-26H2,1-4H3,(H,49,56).

What are the key properties of [4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate?

[4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 832.90 g/mol, XLogP of 6.81, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[3-[[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68547928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).