N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide

C58H77ClFN7O7S — CID 171082887

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide (PubChem CID 171082887) has the molecular formula C58H77ClFN7O7S and a molecular weight of 1070.81 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• PubChem CID: 171082887
• Molecular Formula: C58H77ClFN7O7S
• Molecular Weight: 1070.81 g/mol
• Exact Mass: 1069.53
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(Oc2cccc(OCCCC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4C4CCCCCCC4)CC3)c2F)c(C2=CN(C)C(=O)C3NCCC23)c1
• InChI: InChI=1S/C58H77ClFN7O7S/c1-7-75(70,71)42-22-23-47(44(32-42)45-36-65(6)53(69)51-43(45)24-27-62-51)74-49-19-13-18-48(50(49)60)72-30-14-15-37-25-28-66(29-26-37)56-63-34-39(35-67(56)40-16-11-9-8-10-12-17-40)52(68)64-54-57(2,3)55(58(54,4)5)73-41-21-20-38(33-61)46(59)31-41/h13,18-23,31-32,36-37,39-40,43,51,54-56,62-63H,7-12,14-17,24-30,34-35H2,1-6H3,(H,64,68)
• InChIKey: WCTVFGJGUFYGHN-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 165.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.81
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide (CID 171082887) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide is CCS(=O)(=O)c1ccc(Oc2cccc(OCCCC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4C4CCCCCCC4)CC3)c2F)c(C2=CN(C)C(=O)C3NCCC23)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The InChIKey is WCTVFGJGUFYGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H77ClFN7O7S/c1-7-75(70,71)42-22-23-47(44(32-42)45-36-65(6)53(69)51-43(45)24-27-62-51)74-49-19-13-18-48(50(49)60)72-30-14-15-37-25-28-66(29-26-37)56-63-34-39(35-67(56)40-16-11-9-8-10-12-17-40)52(68)64-54-57(2,3)55(58(54,4)5)73-41-21-20-38(33-61)46(59)31-41/h13,18-23,31-32,36-37,39-40,43,51,54-56,62-63H,7-12,14-17,24-30,34-35H2,1-6H3,(H,64,68).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide has a molecular weight of 1070.81 g/mol, XLogP of 9.51, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-cyclooctyl-2-[4-[3-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]propyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171082887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).