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

C30H36FN3O4 — CID 118653630

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

ethyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-[methyl(propan-2-yl)amino]pyrazin-2-yl]methoxy]phenyl]propanoate (PubChem CID 118653630) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is ethyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-[methyl(propan-2-yl)amino]pyrazin-2-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-[methyl(propan-2-yl)amino]pyrazin-2-yl]methoxy]phenyl]propanoate
• PubChem CID: 118653630
• Molecular Formula: C30H36FN3O4
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.27
• IUPAC Name: ethyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-[methyl(propan-2-yl)amino]pyrazin-2-yl]methoxy]phenyl]propanoate
• SMILES: CCOC(=O)C[C@H](c1cccc(OCc2cnc(-c3cc(OC)ccc3F)c(N(C)C(C)C)n2)c1)C1CC1
• InChI: InChI=1S/C30H36FN3O4/c1-6-37-28(35)16-25(20-10-11-20)21-8-7-9-24(14-21)38-18-22-17-32-29(30(33-22)34(4)19(2)3)26-15-23(36-5)12-13-27(26)31/h7-9,12-15,17,19-20,25H,6,10-11,16,18H2,1-5H3/t25-/m0/s1
• InChIKey: UGSVSRRJAANMOE-VWLOTQADSA-N
• XLogP: 6.16
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-[methyl(propan-2-yl)amino]pyrazin-2-yl]methoxy]phenyl]propanoate (CID 118653630) is ethyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-[methyl(propan-2-yl)amino]pyrazin-2-yl]methoxy]phenyl]propanoate.

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

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

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

The InChIKey is UGSVSRRJAANMOE-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-6-37-28(35)16-25(20-10-11-20)21-8-7-9-24(14-21)38-18-22-17-32-29(30(33-22)34(4)19(2)3)26-15-23(36-5)12-13-27(26)31/h7-9,12-15,17,19-20,25H,6,10-11,16,18H2,1-5H3/t25-/m0/s1.

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

ethyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-[methyl(propan-2-yl)amino]pyrazin-2-yl]methoxy]phenyl]propanoate has a molecular weight of 521.63 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-[methyl(propan-2-yl)amino]pyrazin-2-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 118653630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).