1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone

C24H29F2N7O4 — CID 118892244

About 1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone

1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone (PubChem CID 118892244) has the molecular formula C24H29F2N7O4 and a molecular weight of 517.54 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone
• PubChem CID: 118892244
• Molecular Formula: C24H29F2N7O4
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.22
• IUPAC Name: 1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone
• SMILES: CONCC(=O)N1CC[C@H](COc2cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)C1
• InChI: InChI=1S/C24H29F2N7O4/c1-35-27-13-21(34)32-7-6-16(14-32)15-37-20-12-19(29-24(30-20)31-8-10-36-11-9-31)33-18-5-3-2-4-17(18)28-23(33)22(25)26/h2-5,12,16,22,27H,6-11,13-15H2,1H3/t16-/m0/s1
• InChIKey: JPCSGARTDKCZHL-INIZCTEOSA-N
• XLogP: 1.97
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone?

The IUPAC name of 1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone (CID 118892244) is 1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone.

What is the SMILES notation for 1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone?

The canonical SMILES for 1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone is CONCC(=O)N1CC[C@H](COc2cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)C1.

What is the InChIKey of 1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone?

The InChIKey is JPCSGARTDKCZHL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29F2N7O4/c1-35-27-13-21(34)32-7-6-16(14-32)15-37-20-12-19(29-24(30-20)31-8-10-36-11-9-31)33-18-5-3-2-4-17(18)28-23(33)22(25)26/h2-5,12,16,22,27H,6-11,13-15H2,1H3/t16-/m0/s1.

What are the key properties of 1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone?

1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone has a molecular weight of 517.54 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone is sourced from PubChem (CID 118892244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).