N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide

C39H45F3N6O6 — CID 123800126

About N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide

N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide (PubChem CID 123800126) has the molecular formula C39H45F3N6O6 and a molecular weight of 750.82 g/mol. Its IUPAC name is N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide
• PubChem CID: 123800126
• Molecular Formula: C39H45F3N6O6
• Molecular Weight: 750.82 g/mol
• Exact Mass: 750.34
• IUPAC Name: N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide
• SMILES: O=C(CCN1C(=O)C=CC1O)N1CCOC(C(=O)N(CC2CNCC2F)C(c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C2CCOCC2)C1
• InChI: InChI=1S/C39H45F3N6O6/c40-28-6-7-30(41)29(18-28)32-23-46(21-25-4-2-1-3-5-25)38(44-32)37(26-11-15-53-16-12-26)48(22-27-19-43-20-31(27)42)39(52)33-24-45(14-17-54-33)34(49)10-13-47-35(50)8-9-36(47)51/h1-9,18,23,26-27,31,33,35,37,43,50H,10-17,19-22,24H2
• InChIKey: PLWJPRVSZAUACC-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 129.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.82
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide?

The IUPAC name of N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide (CID 123800126) is N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide.

What is the SMILES notation for N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide?

The canonical SMILES for N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide is O=C(CCN1C(=O)C=CC1O)N1CCOC(C(=O)N(CC2CNCC2F)C(c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C2CCOCC2)C1.

What is the InChIKey of N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide?

The InChIKey is PLWJPRVSZAUACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N6O6/c40-28-6-7-30(41)29(18-28)32-23-46(21-25-4-2-1-3-5-25)38(44-32)37(26-11-15-53-16-12-26)48(22-27-19-43-20-31(27)42)39(52)33-24-45(14-17-54-33)34(49)10-13-47-35(50)8-9-36(47)51/h1-9,18,23,26-27,31,33,35,37,43,50H,10-17,19-22,24H2.

What are the key properties of N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide?

N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide has a molecular weight of 750.82 g/mol, XLogP of 3.06, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoyl]morpholine-2-carboxamide is sourced from PubChem (CID 123800126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).