N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C57H74F4N8O11 — CID 177357851

About N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 177357851) has the molecular formula C57H74F4N8O11 and a molecular weight of 1123.26 g/mol. Its IUPAC name is N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• PubChem CID: 177357851
• Molecular Formula: C57H74F4N8O11
• Molecular Weight: 1123.26 g/mol
• Exact Mass: 1122.54
• IUPAC Name: N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• SMILES: COc1cc(F)ccc1[C@H]1[C@H](C(=O)Nc2ccnc(C(=O)NCCOCCNC(=O)C3CCC(NC(=O)CCCOC4CCC(OCCNC(=O)[C@H]5CC(=O)N(C6CC6)[C@@H]5c5cccnc5)CC4)CC3)c2)O[C@@](C)(C(F)(F)F)[C@H]1C
• InChI: InChI=1S/C57H74F4N8O11/c1-34-49(43-19-10-37(58)30-46(43)76-3)51(80-56(34,2)57(59,60)61)55(75)68-39-20-22-63-45(31-39)54(74)66-24-28-77-27-23-64-52(72)35-8-11-38(12-9-35)67-47(70)7-5-26-78-41-15-17-42(18-16-41)79-29-25-65-53(73)44-32-48(71)69(40-13-14-40)50(44)36-6-4-21-62-33-36/h4,6,10,19-22,30-31,33-35,38,40-42,44,49-51H,5,7-9,11-18,23-29,32H2,1-3H3,(H,64,72)(H,65,73)(H,66,74)(H,67,70)(H,63,68,75)/t34-,35?,38?,41?,42?,44-,49-,50+,51+,56+/m0/s1
• InChIKey: ONADMESEMSJRMU-AQLYORMLSA-N
• XLogP: 6.23
• TPSA: 237.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.26
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The IUPAC name of N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 177357851) is N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The canonical SMILES for N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is COc1cc(F)ccc1[C@H]1[C@H](C(=O)Nc2ccnc(C(=O)NCCOCCNC(=O)C3CCC(NC(=O)CCCOC4CCC(OCCNC(=O)[C@H]5CC(=O)N(C6CC6)[C@@H]5c5cccnc5)CC4)CC3)c2)O[C@@](C)(C(F)(F)F)[C@H]1C.

What is the InChIKey of N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The InChIKey is ONADMESEMSJRMU-AQLYORMLSA-N. The full InChI is InChI=1S/C57H74F4N8O11/c1-34-49(43-19-10-37(58)30-46(43)76-3)51(80-56(34,2)57(59,60)61)55(75)68-39-20-22-63-45(31-39)54(74)66-24-28-77-27-23-64-52(72)35-8-11-38(12-9-35)67-47(70)7-5-26-78-41-15-17-42(18-16-41)79-29-25-65-53(73)44-32-48(71)69(40-13-14-40)50(44)36-6-4-21-62-33-36/h4,6,10,19-22,30-31,33-35,38,40-42,44,49-51H,5,7-9,11-18,23-29,32H2,1-3H3,(H,64,72)(H,65,73)(H,66,74)(H,67,70)(H,63,68,75)/t34-,35?,38?,41?,42?,44-,49-,50+,51+,56+/m0/s1.

What are the key properties of N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 1123.26 g/mol, XLogP of 6.23, 25 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[4-[4-[4-[2-[[(2S,3S)-1-cyclopropyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexanecarbonyl]amino]ethoxy]ethyl]-4-[[(2R,3S,4S,5R)-3-(4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 177357851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).