(3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid

C27H29FN2O6 — CID 118656349

About (3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid

(3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid (PubChem CID 118656349) has the molecular formula C27H29FN2O6 and a molecular weight of 496.54 g/mol. Its IUPAC name is (3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid
• PubChem CID: 118656349
• Molecular Formula: C27H29FN2O6
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.20
• IUPAC Name: (3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid
• SMILES: COc1ccc(F)c(-c2ncc(COc3cccc([C@H](O)CC(=O)O)c3)nc2OC2CCCCC2)c1
• InChI: InChI=1S/C27H29FN2O6/c1-34-20-10-11-23(28)22(13-20)26-27(36-19-7-3-2-4-8-19)30-18(15-29-26)16-35-21-9-5-6-17(12-21)24(31)14-25(32)33/h5-6,9-13,15,19,24,31H,2-4,7-8,14,16H2,1H3,(H,32,33)/t24-/m1/s1
• InChIKey: NMWKMWNBULLNOZ-XMMPIXPASA-N
• XLogP: 5.09
• TPSA: 111.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid?

The IUPAC name of (3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid (CID 118656349) is (3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid.

What is the SMILES notation for (3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid?

The canonical SMILES for (3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc([C@H](O)CC(=O)O)c3)nc2OC2CCCCC2)c1.

What is the InChIKey of (3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid?

The InChIKey is NMWKMWNBULLNOZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29FN2O6/c1-34-20-10-11-23(28)22(13-20)26-27(36-19-7-3-2-4-8-19)30-18(15-29-26)16-35-21-9-5-6-17(12-21)24(31)14-25(32)33/h5-6,9-13,15,19,24,31H,2-4,7-8,14,16H2,1H3,(H,32,33)/t24-/m1/s1.

What are the key properties of (3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid?

(3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid has a molecular weight of 496.54 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 118656349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).