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

C29H28FN3O4S — CID 118645376

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

methyl (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(5-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoate (PubChem CID 118645376) has the molecular formula C29H28FN3O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is methyl (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(5-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(5-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoate
• PubChem CID: 118645376
• Molecular Formula: C29H28FN3O4S
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.18
• IUPAC Name: methyl (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(5-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoate
• SMILES: COC(=O)C[C@H](c1cccc(OCc2cnc(-c3cc(OC)ncc3F)c(-c3ccc(C)s3)n2)c1)C1CC1
• InChI: InChI=1S/C29H28FN3O4S/c1-17-7-10-25(38-17)29-28(23-12-26(35-2)31-15-24(23)30)32-14-20(33-29)16-37-21-6-4-5-19(11-21)22(18-8-9-18)13-27(34)36-3/h4-7,10-12,14-15,18,22H,8-9,13,16H2,1-3H3/t22-/m0/s1
• InChIKey: LBGXIIGQPSQXNA-QFIPXVFZSA-N
• XLogP: 6.36
• TPSA: 83.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(5-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoate (CID 118645376) is methyl (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(5-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoate.

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

The canonical SMILES for methyl (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(5-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoate is COC(=O)C[C@H](c1cccc(OCc2cnc(-c3cc(OC)ncc3F)c(-c3ccc(C)s3)n2)c1)C1CC1.

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

The InChIKey is LBGXIIGQPSQXNA-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H28FN3O4S/c1-17-7-10-25(38-17)29-28(23-12-26(35-2)31-15-24(23)30)32-14-20(33-29)16-37-21-6-4-5-19(11-21)22(18-8-9-18)13-27(34)36-3/h4-7,10-12,14-15,18,22H,8-9,13,16H2,1-3H3/t22-/m0/s1.

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

methyl (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(5-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoate has a molecular weight of 533.63 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(5-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 118645376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).