N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide

C36H40F2N8O8 — CID 176650812

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide (PubChem CID 176650812) has the molecular formula C36H40F2N8O8 and a molecular weight of 750.76 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide
• PubChem CID: 176650812
• Molecular Formula: C36H40F2N8O8
• Molecular Weight: 750.76 g/mol
• Exact Mass: 750.29
• IUPAC Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide
• SMILES: CN1C(=O)C[C@H](C(=O)NCCOCCOCCNC(=O)COc2ccc3c(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)ccnc3c2)[C@H]1c1cccnc1
• InChI: InChI=1S/C36H40F2N8O8/c1-45-31(48)16-28(33(45)23-3-2-7-40-19-23)35(51)43-10-12-53-14-13-52-11-9-42-30(47)21-54-25-4-5-26-27(6-8-41-29(26)15-25)34(50)44-20-32(49)46-22-36(37,38)17-24(46)18-39/h2-8,15,19,24,28,33H,9-14,16-17,20-22H2,1H3,(H,42,47)(H,43,51)(H,44,50)/t24-,28-,33+/m0/s1
• InChIKey: DWDBQONQTZAGAV-NILQEDIESA-N
• XLogP: 0.98
• TPSA: 205.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.76
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	3
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-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide?

The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide (CID 176650812) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide?

The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide is CN1C(=O)C[C@H](C(=O)NCCOCCOCCNC(=O)COc2ccc3c(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)ccnc3c2)[C@H]1c1cccnc1.

What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide?

The InChIKey is DWDBQONQTZAGAV-NILQEDIESA-N. The full InChI is InChI=1S/C36H40F2N8O8/c1-45-31(48)16-28(33(45)23-3-2-7-40-19-23)35(51)43-10-12-53-14-13-52-11-9-42-30(47)21-54-25-4-5-26-27(6-8-41-29(26)15-25)34(50)44-20-32(49)46-22-36(37,38)17-24(46)18-39/h2-8,15,19,24,28,33H,9-14,16-17,20-22H2,1H3,(H,42,47)(H,43,51)(H,44,50)/t24-,28-,33+/m0/s1.

What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide?

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide has a molecular weight of 750.76 g/mol, XLogP of 0.98, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-7-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide is sourced from PubChem (CID 176650812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).