[3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate

C₃₅H₄₆FN₂O₅P — CID 155731032

About [3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate

[3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate (PubChem CID 155731032) has the molecular formula C₃₅H₄₆FN₂O₅P and a molecular weight of 624.73 g/mol. Its IUPAC name is [3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate.

Molecular Properties

• Compound Name: [3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
• PubChem CID: 155731032
• Molecular Formula: C₃₅H₄₆FN₂O₅P
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.31
• IUPAC Name: [3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
• SMILES: CCOP(C)(=O)C[C@@H](c1cccc(OC(=O)c2cc(CN(C(C)C)C(C)C)c(-c3cc(OC)ncc3F)cc2C)c1)C1CC1
• InChI: InChI=1S/C35H46FN2O5P/c1-9-42-44(8,40)21-32(25-13-14-25)26-11-10-12-28(16-26)43-35(39)29-17-27(20-38(22(2)3)23(4)5)30(15-24(29)6)31-18-34(41-7)37-19-33(31)36/h10-12,15-19,22-23,25,32H,9,13-14,20-21H2,1-8H3/t32-,44?/m1/s1
• InChIKey: RLZJVWLNNXCSKY-JQVFBXDASA-N
• XLogP: 8.48
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?

The IUPAC name of [3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate (CID 155731032) is [3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate.

What is the SMILES notation for [3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?

The canonical SMILES for [3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate is CCOP(C)(=O)C[C@@H](c1cccc(OC(=O)c2cc(CN(C(C)C)C(C)C)c(-c3cc(OC)ncc3F)cc2C)c1)C1CC1.

What is the InChIKey of [3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?

The InChIKey is RLZJVWLNNXCSKY-JQVFBXDASA-N. The full InChI is InChI=1S/C35H46FN2O5P/c1-9-42-44(8,40)21-32(25-13-14-25)26-11-10-12-28(16-26)43-35(39)29-17-27(20-38(22(2)3)23(4)5)30(15-24(29)6)31-18-34(41-7)37-19-33(31)36/h10-12,15-19,22-23,25,32H,9,13-14,20-21H2,1-8H3/t32-,44?/m1/s1.

What are the key properties of [3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?

[3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate has a molecular weight of 624.73 g/mol, XLogP of 8.48, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate is sourced from PubChem (CID 155731032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155731032 — identifiers, structure, computed properties (public domain)

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