N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide

C31H37FN4O4 — CID 92534133

About N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide

N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 92534133) has the molecular formula C31H37FN4O4 and a molecular weight of 548.66 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide
• PubChem CID: 92534133
• Molecular Formula: C31H37FN4O4
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.28
• IUPAC Name: N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide
• SMILES: O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1
• InChI: InChI=1S/C31H37FN4O4/c32-25-11-9-24(10-12-25)29(30(37)33-22-26-8-4-19-40-26)36(16-5-15-35-17-20-39-21-18-35)31(38)28-14-13-27(34-28)23-6-2-1-3-7-23/h1-3,6-7,9-14,26,29,34H,4-5,8,15-22H2,(H,33,37)/t26-,29+/m1/s1
• InChIKey: ABEQIKINFLCKAJ-UHSQPCAPSA-N
• XLogP: 4.02
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide (CID 92534133) is N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide is O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1.

What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide?

The InChIKey is ABEQIKINFLCKAJ-UHSQPCAPSA-N. The full InChI is InChI=1S/C31H37FN4O4/c32-25-11-9-24(10-12-25)29(30(37)33-22-26-8-4-19-40-26)36(16-5-15-35-17-20-39-21-18-35)31(38)28-14-13-27(34-28)23-6-2-1-3-7-23/h1-3,6-7,9-14,26,29,34H,4-5,8,15-22H2,(H,33,37)/t26-,29+/m1/s1.

What are the key properties of N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide?

N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 548.66 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 92534133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).