2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

C₄₃H₅₂FN₉O₃S — CID 156515983

About 2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156515983) has the molecular formula C₄₃H₅₂FN₉O₃S and a molecular weight of 794.01 g/mol. Its IUPAC name is 2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156515983
• Molecular Formula: C₄₃H₅₂FN₉O₃S
• Molecular Weight: 794.01 g/mol
• Exact Mass: 793.39
• IUPAC Name: 2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(Nc1nccs1)C(c1ncn2c1CCC2)n1cc2ccc(-c3ccc(N4CCN(C(=O)CC5(O)CCN(C6CCCCCCC6)CC5)CC4)cc3)c(F)c2n1
• InChI: InChI=1S/C43H52FN9O3S/c44-37-34(15-12-31-28-53(48-38(31)37)40(41(55)47-42-45-18-26-57-42)39-35-9-6-19-52(35)29-46-39)30-10-13-33(14-11-30)50-22-24-51(25-23-50)36(54)27-43(56)16-20-49(21-17-43)32-7-4-2-1-3-5-8-32/h10-15,18,26,28-29,32,40,56H,1-9,16-17,19-25,27H2,(H,45,47,55)
• InChIKey: PDLWFSSWHKFMRQ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 124.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.01
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 156515983) is 2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1ncn2c1CCC2)n1cc2ccc(-c3ccc(N4CCN(C(=O)CC5(O)CCN(C6CCCCCCC6)CC5)CC4)cc3)c(F)c2n1.

What is the InChIKey of 2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is PDLWFSSWHKFMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52FN9O3S/c44-37-34(15-12-31-28-53(48-38(31)37)40(41(55)47-42-45-18-26-57-42)39-35-9-6-19-52(35)29-46-39)30-10-13-33(14-11-30)50-22-24-51(25-23-50)36(54)27-43(56)16-20-49(21-17-43)32-7-4-2-1-3-5-8-32/h10-15,18,26,28-29,32,40,56H,1-9,16-17,19-25,27H2,(H,45,47,55).

What are the key properties of 2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 794.01 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156515983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156515983 — identifiers, structure, computed properties (public domain)

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