[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate

C21H20F2NO5P — CID 11293464

About [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate

[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate (PubChem CID 11293464) has the molecular formula C21H20F2NO5P and a molecular weight of 435.36 g/mol. Its IUPAC name is [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate
• PubChem CID: 11293464
• Molecular Formula: C21H20F2NO5P
• Molecular Weight: 435.36 g/mol
• Exact Mass: 435.10
• IUPAC Name: [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate
• SMILES: O=C([C@@H](OP(=O)(O)O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H20F2NO5P/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)24(12-15)21(25)20(14-6-7-14)29-30(26,27)28/h1-5,8-11,14,19-20H,6-7,12H2,(H2,26,27,28)/t19-,20-/m0/s1
• InChIKey: DAHFZNAMHMVDJU-PMACEKPBSA-N
• XLogP: 3.82
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.36
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate?

The IUPAC name of [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate (CID 11293464) is [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate.

What is the SMILES notation for [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate?

The canonical SMILES for [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate is O=C([C@@H](OP(=O)(O)O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.

What is the InChIKey of [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate?

The InChIKey is DAHFZNAMHMVDJU-PMACEKPBSA-N. The full InChI is InChI=1S/C21H20F2NO5P/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)24(12-15)21(25)20(14-6-7-14)29-30(26,27)28/h1-5,8-11,14,19-20H,6-7,12H2,(H2,26,27,28)/t19-,20-/m0/s1.

What are the key properties of [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate?

[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 435.36 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 11293464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).