1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide

C50H66F3N13O6 — CID 167464082

About 1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide

1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide (PubChem CID 167464082) has the molecular formula C50H66F3N13O6 and a molecular weight of 1002.16 g/mol. Its IUPAC name is 1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide
• PubChem CID: 167464082
• Molecular Formula: C50H66F3N13O6
• Molecular Weight: 1002.16 g/mol
• Exact Mass: 1001.52
• IUPAC Name: 1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CCN(c3cnc(NCCOCCOCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)cn3)CC2)C1
• InChI: InChI=1S/C50H66F3N13O6/c1-31(2)63(3)35-8-10-41(66-19-13-39(49(66)70)61-46-36-24-34(50(51,52)53)7-9-38(36)59-30-60-46)40(25-35)62-47(68)32-11-17-65(18-12-32)43-29-57-42(28-58-43)55-15-20-71-22-23-72-21-16-56-48(69)37-26-44(67)64(4)45(37)33-6-5-14-54-27-33/h5-7,9,14,24,27-32,35,37,39-41,45H,8,10-13,15-23,25-26H2,1-4H3,(H,55,57)(H,56,69)(H,62,68)(H,59,60,61)/t35-,37+,39+,40-,41+,45-/m1/s1
• InChIKey: DLYPSNLJBQUBRY-DKAYAPDYSA-N
• XLogP: 4.29
• TPSA: 212.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.16
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide?

The IUPAC name of 1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide (CID 167464082) is 1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CCN(c3cnc(NCCOCCOCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)cn3)CC2)C1.

What is the InChIKey of 1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide?

The InChIKey is DLYPSNLJBQUBRY-DKAYAPDYSA-N. The full InChI is InChI=1S/C50H66F3N13O6/c1-31(2)63(3)35-8-10-41(66-19-13-39(49(66)70)61-46-36-24-34(50(51,52)53)7-9-38(36)59-30-60-46)40(25-35)62-47(68)32-11-17-65(18-12-32)43-29-57-42(28-58-43)55-15-20-71-22-23-72-21-16-56-48(69)37-26-44(67)64(4)45(37)33-6-5-14-54-27-33/h5-7,9,14,24,27-32,35,37,39-41,45H,8,10-13,15-23,25-26H2,1-4H3,(H,55,57)(H,56,69)(H,62,68)(H,59,60,61)/t35-,37+,39+,40-,41+,45-/m1/s1.

What are the key properties of 1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide?

1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide has a molecular weight of 1002.16 g/mol, XLogP of 4.29, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 167464082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).