methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate

C28H31FN2O4 — CID 118645828

About methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate

methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate (PubChem CID 118645828) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate
• PubChem CID: 118645828
• Molecular Formula: C28H31FN2O4
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.23
• IUPAC Name: methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate
• SMILES: COC(=O)C[C@H](c1cccc(OCc2cnc(-c3cc(OC)ccc3F)c(C(C)C)n2)c1)C1CC1
• InChI: InChI=1S/C28H31FN2O4/c1-17(2)27-28(24-13-21(33-3)10-11-25(24)29)30-15-20(31-27)16-35-22-7-5-6-19(12-22)23(18-8-9-18)14-26(32)34-4/h5-7,10-13,15,17-18,23H,8-9,14,16H2,1-4H3/t23-/m0/s1
• InChIKey: OZMPNAPCMCUBAB-QHCPKHFHSA-N
• XLogP: 6.05
• TPSA: 70.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate?

The IUPAC name of methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate (CID 118645828) is methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate?

The canonical SMILES for methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate is COC(=O)C[C@H](c1cccc(OCc2cnc(-c3cc(OC)ccc3F)c(C(C)C)n2)c1)C1CC1.

What is the InChIKey of methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate?

The InChIKey is OZMPNAPCMCUBAB-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-17(2)27-28(24-13-21(33-3)10-11-25(24)29)30-15-20(31-27)16-35-22-7-5-6-19(12-22)23(18-8-9-18)14-26(32)34-4/h5-7,10-13,15,17-18,23H,8-9,14,16H2,1-4H3/t23-/m0/s1.

What are the key properties of methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate?

methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate has a molecular weight of 478.56 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 118645828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).