4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide

C43H65F2N9O7 — CID 162677463

About 4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide (PubChem CID 162677463) has the molecular formula C43H65F2N9O7 and a molecular weight of 858.04 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide
• PubChem CID: 162677463
• Molecular Formula: C43H65F2N9O7
• Molecular Weight: 858.04 g/mol
• Exact Mass: 857.50
• IUPAC Name: 4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide
• SMILES: CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)Nc1ccc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)cc1
• InChI: InChI=1S/C43H65F2N9O7/c1-28(2)41-52-51-29(3)54(41)35-22-33-12-13-34(23-35)53(33)21-16-36(50-42(59)31-14-17-43(44,45)18-15-31)30-8-10-32(11-9-30)49-40(58)27-61-26-39(57)48-20-7-5-6-19-47-38(56)25-60-24-37(55)46-4/h8-11,28,31,33-36H,5-7,12-27H2,1-4H3,(H,46,55)(H,47,56)(H,48,57)(H,49,58)(H,50,59)/t33-,34+,35?,36-/m0/s1
• InChIKey: ULNSLDNOQCRUOZ-ADYMWVAKSA-N
• XLogP: 4.07
• TPSA: 197.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.04
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
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 4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide?

The IUPAC name of 4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide (CID 162677463) is 4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide is CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)Nc1ccc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)cc1.

What is the InChIKey of 4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide?

The InChIKey is ULNSLDNOQCRUOZ-ADYMWVAKSA-N. The full InChI is InChI=1S/C43H65F2N9O7/c1-28(2)41-52-51-29(3)54(41)35-22-33-12-13-34(23-35)53(33)21-16-36(50-42(59)31-14-17-43(44,45)18-15-31)30-8-10-32(11-9-30)49-40(58)27-61-26-39(57)48-20-7-5-6-19-47-38(56)25-60-24-37(55)46-4/h8-11,28,31,33-36H,5-7,12-27H2,1-4H3,(H,46,55)(H,47,56)(H,48,57)(H,49,58)(H,50,59)/t33-,34+,35?,36-/m0/s1.

What are the key properties of 4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide?

4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide has a molecular weight of 858.04 g/mol, XLogP of 4.07, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[(1S)-1-[4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 162677463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).