(3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C45H56F3N9O4 — CID 162614537

About (3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

(3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 162614537) has the molecular formula C45H56F3N9O4 and a molecular weight of 844.00 g/mol. Its IUPAC name is (3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 162614537
• Molecular Formula: C45H56F3N9O4
• Molecular Weight: 844.00 g/mol
• Exact Mass: 843.44
• IUPAC Name: (3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(CCCOCCCN3CCN(Cc4ccc(-c5cn(C6CCCCC6)c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)cc21
• InChI: InChI=1S/C45H56F3N9O4/c1-53-39-27-31(12-15-37(39)57(44(53)60)38-16-17-40(58)51-42(38)59)7-5-25-61-26-6-20-54-21-23-55(24-22-54)29-32-10-13-33(14-11-32)36-30-56(34-8-3-2-4-9-34)41-35(36)28-50-43(52-41)49-19-18-45(46,47)48/h10-15,27-28,30,34,38H,2-9,16-26,29H2,1H3,(H,49,50,52)(H,51,58,59)/t38-/m0/s1
• InChIKey: NUPVLXAMIGZJSC-LHEWISCISA-N
• XLogP: 6.76
• TPSA: 131.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.00
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 162614537) is (3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(CCCOCCCN3CCN(Cc4ccc(-c5cn(C6CCCCC6)c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)cc21.

What is the InChIKey of (3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is NUPVLXAMIGZJSC-LHEWISCISA-N. The full InChI is InChI=1S/C45H56F3N9O4/c1-53-39-27-31(12-15-37(39)57(44(53)60)38-16-17-40(58)51-42(38)59)7-5-25-61-26-6-20-54-21-23-55(24-22-54)29-32-10-13-33(14-11-32)36-30-56(34-8-3-2-4-9-34)41-35(36)28-50-43(52-41)49-19-18-45(46,47)48/h10-15,27-28,30,34,38H,2-9,16-26,29H2,1H3,(H,49,50,52)(H,51,58,59)/t38-/m0/s1.

What are the key properties of (3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

(3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 844.00 g/mol, XLogP of 6.76, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 162614537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).