6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-carboxamide

C50H66F3N11O8 — CID 167464514

About 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-carboxamide

6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-carboxamide (PubChem CID 167464514) has the molecular formula C50H66F3N11O8 and a molecular weight of 1006.14 g/mol. Its IUPAC name is 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-carboxamide
• PubChem CID: 167464514
• Molecular Formula: C50H66F3N11O8
• Molecular Weight: 1006.14 g/mol
• Exact Mass: 1005.50
• IUPAC Name: 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-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)c2cccc(NCCOCCOCCOCCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)n2)C1
• InChI: InChI=1S/C50H66F3N11O8/c1-32(2)62(3)35-11-13-42(64-18-14-40(49(64)68)60-46-36-27-34(50(51,52)53)10-12-38(36)57-31-58-46)41(28-35)61-48(67)39-8-5-9-43(59-39)55-16-19-69-21-23-71-25-26-72-24-22-70-20-17-56-47(66)37-29-44(65)63(4)45(37)33-7-6-15-54-30-33/h5-10,12,15,27,30-32,35,37,40-42,45H,11,13-14,16-26,28-29H2,1-4H3,(H,55,59)(H,56,66)(H,61,67)(H,57,58,60)/t35-,37+,40+,41-,42+,45-/m1/s1
• InChIKey: QXWSROCCJNLCGV-WVAGSHOGSA-N
• XLogP: 4.33
• TPSA: 214.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.14
LogP ≤ 5	4.33
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 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-carboxamide?

The IUPAC name of 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-carboxamide (CID 167464514) is 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-carboxamide.

What is the SMILES notation for 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-carboxamide?

The canonical SMILES for 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-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)c2cccc(NCCOCCOCCOCCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)n2)C1.

What is the InChIKey of 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-carboxamide?

The InChIKey is QXWSROCCJNLCGV-WVAGSHOGSA-N. The full InChI is InChI=1S/C50H66F3N11O8/c1-32(2)62(3)35-11-13-42(64-18-14-40(49(64)68)60-46-36-27-34(50(51,52)53)10-12-38(36)57-31-58-46)41(28-35)61-48(67)39-8-5-9-43(59-39)55-16-19-69-21-23-71-25-26-72-24-22-70-20-17-56-47(66)37-29-44(65)63(4)45(37)33-7-6-15-54-30-33/h5-10,12,15,27,30-32,35,37,40-42,45H,11,13-14,16-26,28-29H2,1-4H3,(H,55,59)(H,56,66)(H,61,67)(H,57,58,60)/t35-,37+,40+,41-,42+,45-/m1/s1.

What are the key properties of 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-carboxamide?

6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-carboxamide has a molecular weight of 1006.14 g/mol, XLogP of 4.33, 25 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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]pyridine-2-carboxamide is sourced from PubChem (CID 167464514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).