[4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone

C₅₆H₆₉F₂N₁₁O₂ — CID 145470785

About [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone

[4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone (PubChem CID 145470785) has the molecular formula C₅₆H₆₉F₂N₁₁O₂ and a molecular weight of 966.24 g/mol. Its IUPAC name is [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone
• PubChem CID: 145470785
• Molecular Formula: C₅₆H₆₉F₂N₁₁O₂
• Molecular Weight: 966.24 g/mol
• Exact Mass: 965.56
• IUPAC Name: [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone
• SMILES: C=C(N1CCC(n2c(OCC)nc3cc(-c4cccc(-c5nc6cccnc6n5C5CCN(C(=O)C6(F)CCN(CC7CCCCC7)CC6)CC5)n4)cnc32)CC1)C1(F)CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C56H69F2N11O2/c1-3-71-54-63-49-36-43(37-60-51(49)69(54)45-19-28-66(29-20-45)40(2)55(57)23-32-64(33-24-55)38-41-12-6-4-7-13-41)46-16-10-17-48(61-46)52-62-47-18-11-27-59-50(47)68(52)44-21-30-67(31-22-44)53(70)56(58)25-34-65(35-26-56)39-42-14-8-5-9-15-42/h4,6-7,10-13,16-18,27,36-37,42,44-45H,2-3,5,8-9,14-15,19-26,28-35,38-39H2,1H3
• InChIKey: SHLXYWHALWWMLM-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 113.57 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.24
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone?

The IUPAC name of [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone (CID 145470785) is [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone.

What is the SMILES notation for [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone?

The canonical SMILES for [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone is C=C(N1CCC(n2c(OCC)nc3cc(-c4cccc(-c5nc6cccnc6n5C5CCN(C(=O)C6(F)CCN(CC7CCCCC7)CC6)CC5)n4)cnc32)CC1)C1(F)CCN(Cc2ccccc2)CC1.

What is the InChIKey of [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone?

The InChIKey is SHLXYWHALWWMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69F2N11O2/c1-3-71-54-63-49-36-43(37-60-51(49)69(54)45-19-28-66(29-20-45)40(2)55(57)23-32-64(33-24-55)38-41-12-6-4-7-13-41)46-16-10-17-48(61-46)52-62-47-18-11-27-59-50(47)68(52)44-21-30-67(31-22-44)53(70)56(58)25-34-65(35-26-56)39-42-14-8-5-9-15-42/h4,6-7,10-13,16-18,27,36-37,42,44-45H,2-3,5,8-9,14-15,19-26,28-35,38-39H2,1H3.

What are the key properties of [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone?

[4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone has a molecular weight of 966.24 g/mol, XLogP of 10.01, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone is sourced from PubChem (CID 145470785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145470785 — identifiers, structure, computed properties (public domain)

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