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

C37H40F4N6O5 — CID 68544732

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

[4-[3-[[3-[[4-[(1,5-dimethylpyrazol-3-yl)-methylamino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 68544732) has the molecular formula C37H40F4N6O5 and a molecular weight of 724.76 g/mol. Its IUPAC name is [4-[3-[[3-[[4-[(1,5-dimethylpyrazol-3-yl)-methylamino]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-[(1,5-dimethylpyrazol-3-yl)-methylamino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 68544732
• Molecular Formula: C37H40F4N6O5
• Molecular Weight: 724.76 g/mol
• Exact Mass: 724.30
• IUPAC Name: [4-[3-[[3-[[4-[(1,5-dimethylpyrazol-3-yl)-methylamino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(N(C)C2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(OC(=O)C(F)(F)F)cc4CN4CCOCC4)c3)CC2)nn1C
• InChI: InChI=1S/C37H40F4N6O5/c1-23-17-33(44-46(23)3)45(2)28-9-7-27(8-10-28)43-34(48)32-20-26(38)21-42-35(32)51-29-6-4-5-24(18-29)31-12-11-30(52-36(49)37(39,40)41)19-25(31)22-47-13-15-50-16-14-47/h4-6,11-12,17-21,27-28H,7-10,13-16,22H2,1-3H3,(H,43,48)
• InChIKey: QKJIXSYCJJYADQ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.76
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(1,5-dimethylpyrazol-3-yl)-methylamino]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-[(1,5-dimethylpyrazol-3-yl)-methylamino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate (CID 68544732) is [4-[3-[[3-[[4-[(1,5-dimethylpyrazol-3-yl)-methylamino]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-[(1,5-dimethylpyrazol-3-yl)-methylamino]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-[(1,5-dimethylpyrazol-3-yl)-methylamino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate is Cc1cc(N(C)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-[(1,5-dimethylpyrazol-3-yl)-methylamino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate?

The InChIKey is QKJIXSYCJJYADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F4N6O5/c1-23-17-33(44-46(23)3)45(2)28-9-7-27(8-10-28)43-34(48)32-20-26(38)21-42-35(32)51-29-6-4-5-24(18-29)31-12-11-30(52-36(49)37(39,40)41)19-25(31)22-47-13-15-50-16-14-47/h4-6,11-12,17-21,27-28H,7-10,13-16,22H2,1-3H3,(H,43,48).

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

[4-[3-[[3-[[4-[(1,5-dimethylpyrazol-3-yl)-methylamino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 724.76 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[3-[[4-[(1,5-dimethylpyrazol-3-yl)-methylamino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68544732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).