methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate

C28H32FN3O4 — CID 118645732

About methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate

methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate (PubChem CID 118645732) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate
• PubChem CID: 118645732
• Molecular Formula: C28H32FN3O4
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.24
• IUPAC Name: methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate
• SMILES: COC(=O)CC(c1cccc(OCc2cnc(-c3cc(OC)ncc3F)c(CC(C)C)n2)c1)C1CC1
• InChI: InChI=1S/C28H32FN3O4/c1-17(2)10-25-28(23-12-26(34-3)30-15-24(23)29)31-14-20(32-25)16-36-21-7-5-6-19(11-21)22(18-8-9-18)13-27(33)35-4/h5-7,11-12,14-15,17-18,22H,8-10,13,16H2,1-4H3
• InChIKey: UXDVRBMGMFIFAS-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 83.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate?

The IUPAC name of methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate (CID 118645732) is methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate?

The canonical SMILES for methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate is COC(=O)CC(c1cccc(OCc2cnc(-c3cc(OC)ncc3F)c(CC(C)C)n2)c1)C1CC1.

What is the InChIKey of methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate?

The InChIKey is UXDVRBMGMFIFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-17(2)10-25-28(23-12-26(34-3)30-15-24(23)29)31-14-20(32-25)16-36-21-7-5-6-19(11-21)22(18-8-9-18)13-27(33)35-4/h5-7,11-12,14-15,17-18,22H,8-10,13,16H2,1-4H3.

What are the key properties of methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate?

methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate has a molecular weight of 493.58 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 118645732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).