[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate

C34H41FN2O4 — CID 165067670

About [3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate

[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate (PubChem CID 165067670) has the molecular formula C34H41FN2O4 and a molecular weight of 560.71 g/mol. Its IUPAC name is [3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate.

Molecular Properties

• Compound Name: [3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
• PubChem CID: 165067670
• Molecular Formula: C34H41FN2O4
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.31
• IUPAC Name: [3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
• SMILES: COc1cc(-c2cc(C)c(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
• InChI: InChI=1S/C34H41FN2O4/c1-20(2)37(21(3)4)19-26-16-28(22(5)13-30(26)31-17-33(40-7)36-18-32(31)35)34(39)41-27-10-8-9-25(15-27)29(14-23(6)38)24-11-12-24/h8-10,13,15-18,20-21,24,29H,11-12,14,19H2,1-7H3/t29-/m0/s1
• InChIKey: XSUPTXKRQDBRKD-LJAQVGFWSA-N
• XLogP: 7.52
• TPSA: 68.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate (CID 165067670) is [3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate.

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

The canonical SMILES for [3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate is COc1cc(-c2cc(C)c(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.

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

The InChIKey is XSUPTXKRQDBRKD-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H41FN2O4/c1-20(2)37(21(3)4)19-26-16-28(22(5)13-30(26)31-17-33(40-7)36-18-32(31)35)34(39)41-27-10-8-9-25(15-27)29(14-23(6)38)24-11-12-24/h8-10,13,15-18,20-21,24,29H,11-12,14,19H2,1-7H3/t29-/m0/s1.

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

[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate has a molecular weight of 560.71 g/mol, XLogP of 7.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate is sourced from PubChem (CID 165067670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).