[3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate

C34H41FN2O5 — CID 164822894

About [3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate

[3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate (PubChem CID 164822894) has the molecular formula C34H41FN2O5 and a molecular weight of 576.71 g/mol. Its IUPAC name is [3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate.

Molecular Properties

• Compound Name: [3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
• PubChem CID: 164822894
• Molecular Formula: C34H41FN2O5
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.30
• IUPAC Name: [3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
• SMILES: COC(=O)[C@@H](C)C(c1cccc(OC(=O)c2ccc(-c3cc(OC)ncc3F)c(CN(C(C)C)C(C)C)c2)c1)C1CC1
• InChI: InChI=1S/C34H41FN2O5/c1-20(2)37(21(3)4)19-26-15-25(13-14-28(26)29-17-31(40-6)36-18-30(29)35)34(39)42-27-10-8-9-24(16-27)32(23-11-12-23)22(5)33(38)41-7/h8-10,13-18,20-23,32H,11-12,19H2,1-7H3/t22-,32?/m0/s1
• InChIKey: VFGKHFFHBPLNGA-LCUARMQBSA-N
• XLogP: 7.04
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate (CID 164822894) is [3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate.

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

The canonical SMILES for [3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate is COC(=O)[C@@H](C)C(c1cccc(OC(=O)c2ccc(-c3cc(OC)ncc3F)c(CN(C(C)C)C(C)C)c2)c1)C1CC1.

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

The InChIKey is VFGKHFFHBPLNGA-LCUARMQBSA-N. The full InChI is InChI=1S/C34H41FN2O5/c1-20(2)37(21(3)4)19-26-15-25(13-14-28(26)29-17-31(40-6)36-18-30(29)35)34(39)42-27-10-8-9-24(16-27)32(23-11-12-23)22(5)33(38)41-7/h8-10,13-18,20-23,32H,11-12,19H2,1-7H3/t22-,32?/m0/s1.

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

[3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate has a molecular weight of 576.71 g/mol, XLogP of 7.04, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate is sourced from PubChem (CID 164822894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).