[[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C31H34F4N3O7PS — CID 169067246

About [[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067246) has the molecular formula C31H34F4N3O7PS and a molecular weight of 699.66 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067246
• Molecular Formula: C31H34F4N3O7PS
• Molecular Weight: 699.66 g/mol
• Exact Mass: 699.18
• IUPAC Name: [[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2ccc(F)cc2F)C1
• InChI: InChI=1S/C31H34F4N3O7PS/c1-30(2,3)26(36-27(39)25-14-17-13-18(6-9-24(17)47-25)31(34,35)46(42,43)44)29(41)38-10-4-5-22(38)28(40)37-11-12-45-23(16-37)20-8-7-19(32)15-21(20)33/h6-9,13-15,22-23,26H,4-5,10-12,16H2,1-3H3,(H,36,39)(H2,42,43,44)/t22-,23?,26+/m0/s1
• InChIKey: QNJXMXHJRKLTHY-GINXKRCJSA-N
• XLogP: 5.14
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067246) is [[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2ccc(F)cc2F)C1.

What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is QNJXMXHJRKLTHY-GINXKRCJSA-N. The full InChI is InChI=1S/C31H34F4N3O7PS/c1-30(2,3)26(36-27(39)25-14-17-13-18(6-9-24(17)47-25)31(34,35)46(42,43)44)29(41)38-10-4-5-22(38)28(40)37-11-12-45-23(16-37)20-8-7-19(32)15-21(20)33/h6-9,13-15,22-23,26H,4-5,10-12,16H2,1-3H3,(H,36,39)(H2,42,43,44)/t22-,23?,26+/m0/s1.

What are the key properties of [[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 699.66 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-1-[(2S)-2-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).