[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate

C₄₀H₅₆F₂N₈O₉S — CID 165155617

About [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate

[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 165155617) has the molecular formula C₄₀H₅₆F₂N₈O₉S and a molecular weight of 863.00 g/mol. Its IUPAC name is [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 165155617
• Molecular Formula: C₄₀H₅₆F₂N₈O₉S
• Molecular Weight: 863.00 g/mol
• Exact Mass: 862.39
• IUPAC Name: [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)CCOCCOCCOCCOCCCCCOCCN)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
• InChI: InChI=1S/C40H56F2N8O9S/c1-2-58-31-8-6-30(7-9-31)50-26-33(38(48-50)37-32(41)10-11-35(42)47-37)45-39(52)34-27-60-40(46-34)29-24-44-49(25-29)28-59-36(51)12-16-55-19-21-57-23-22-56-20-18-54-15-5-3-4-14-53-17-13-43/h10-11,24-27,30-31H,2-9,12-23,28,43H2,1H3,(H,45,52)
• InChIKey: HKMXDDVPGXTBNI-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 198.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.00
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 165155617) is [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)CCOCCOCCOCCOCCCCCOCCN)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.

What is the InChIKey of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is HKMXDDVPGXTBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56F2N8O9S/c1-2-58-31-8-6-30(7-9-31)50-26-33(38(48-50)37-32(41)10-11-35(42)47-37)45-39(52)34-27-60-40(46-34)29-24-44-49(25-29)28-59-36(51)12-16-55-19-21-57-23-22-56-20-18-54-15-5-3-4-14-53-17-13-43/h10-11,24-27,30-31H,2-9,12-23,28,43H2,1H3,(H,45,52).

What are the key properties of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate?

[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 863.00 g/mol, XLogP of 5.42, 29 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-[2-[2-[2-[5-(2-aminoethoxy)pentoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 165155617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165155617 — identifiers, structure, computed properties (public domain)

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