N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[3-[2-(2-cyclohexyl-6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]-2,6-difluorophenyl]propyl]piperazin-1-yl]-1-octyl-1,3-diazinane-5-carboxamide

C64H89ClF2N8O5 — CID 171083236

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[3-[2-(2-cyclohexyl-6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]-2,6-difluorophenyl]propyl]piperazin-1-yl]-1-octyl-1,3-diazinane-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[3-[2-(2-cyclohexyl-6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]-2,6-difluorophenyl]propyl]piperazin-1-yl]-1-octyl-1,3-diazinane-5-carboxamide (PubChem CID 171083236) has the molecular formula C64H89ClF2N8O5 and a molecular weight of 1123.92 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[3-[2-(2-cyclohexyl-6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]-2,6-difluorophenyl]propyl]piperazin-1-yl]-1-octyl-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[3-[2-(2-cyclohexyl-6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]-2,6-difluorophenyl]propyl]piperazin-1-yl]-1-octyl-1,3-diazinane-5-carboxamide
• PubChem CID: 171083236
• Molecular Formula: C64H89ClF2N8O5
• Molecular Weight: 1123.92 g/mol
• Exact Mass: 1122.66
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[3-[2-(2-cyclohexyl-6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]-2,6-difluorophenyl]propyl]piperazin-1-yl]-1-octyl-1,3-diazinane-5-carboxamide
• SMILES: CCCCCCCCN1CC(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)CNC1N1CCN(CCCc2c(F)ccc(Oc3ccc(C(C)(C)O)cc3C3=CN(C)C(=O)C4NC(C5CCCCC5)CC34)c2F)CC1
• InChI: InChI=1S/C64H89ClF2N8O5/c1-9-10-11-12-13-17-29-75-39-43(57(76)71-59-62(2,3)60(63(59,4)5)79-45-24-22-42(37-68)50(65)35-45)38-69-61(75)74-32-30-73(31-33-74)28-18-21-46-51(66)25-27-54(55(46)67)80-53-26-23-44(64(6,7)78)34-47(53)49-40-72(8)58(77)56-48(49)36-52(70-56)41-19-15-14-16-20-41/h22-27,34-35,40-41,43,48,52,56,59-61,69-70,78H,9-21,28-33,36,38-39H2,1-8H3,(H,71,76)
• InChIKey: SRAPEZALIZBJKK-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 145.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.92
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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]-2-[4-[3-[3-[2-(2-cyclohexyl-6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]-2,6-difluorophenyl]propyl]piperazin-1-yl]-1-octyl-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[3-[2-(2-cyclohexyl-6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]-2,6-difluorophenyl]propyl]piperazin-1-yl]-1-octyl-1,3-diazinane-5-carboxamide (CID 171083236) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[3-[2-(2-cyclohexyl-6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]-2,6-difluorophenyl]propyl]piperazin-1-yl]-1-octyl-1,3-diazinane-5-carboxamide.

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

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[3-[2-(2-cyclohexyl-6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]-2,6-difluorophenyl]propyl]piperazin-1-yl]-1-octyl-1,3-diazinane-5-carboxamide is CCCCCCCCN1CC(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)CNC1N1CCN(CCCc2c(F)ccc(Oc3ccc(C(C)(C)O)cc3C3=CN(C)C(=O)C4NC(C5CCCCC5)CC34)c2F)CC1.

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

The InChIKey is SRAPEZALIZBJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H89ClF2N8O5/c1-9-10-11-12-13-17-29-75-39-43(57(76)71-59-62(2,3)60(63(59,4)5)79-45-24-22-42(37-68)50(65)35-45)38-69-61(75)74-32-30-73(31-33-74)28-18-21-46-51(66)25-27-54(55(46)67)80-53-26-23-44(64(6,7)78)34-47(53)49-40-72(8)58(77)56-48(49)36-52(70-56)41-19-15-14-16-20-41/h22-27,34-35,40-41,43,48,52,56,59-61,69-70,78H,9-21,28-33,36,38-39H2,1-8H3,(H,71,76).

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[3-[2-(2-cyclohexyl-6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]-2,6-difluorophenyl]propyl]piperazin-1-yl]-1-octyl-1,3-diazinane-5-carboxamide has a molecular weight of 1123.92 g/mol, XLogP of 10.96, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[3-[3-[2-(2-cyclohexyl-6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2-hydroxypropan-2-yl)phenoxy]-2,6-difluorophenyl]propyl]piperazin-1-yl]-1-octyl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171083236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).