(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid

C28H30FN3O5 — CID 118645569

IUPAC(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2N2CCOCC2)c1
InChIInChI=1S/C28H30FN3O5/c1-35-21-7-8-25(29)24(14-21)27-28(32-9-11-36-12-10-32)31-20(16-30-27)17-37-22-4-2-3-19(13-22)23(15-26(33)34)18-5-6-18/h2-4,7-8,13-14,16,18,23H,5-6,9-12,15,17H2,1H3,(H,33,34)/t23-/m0/s1
InChIKeyIFVQUUXKGCQMQJ-QHCPKHFHSA-N
MW507.56 g/mol
LogP4.68
Rot. Bonds10

About (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 118645569) has the molecular formula C28H30FN3O5 and a molecular weight of 507.56 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid
PubChem CID118645569
Molecular FormulaC28H30FN3O5
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2N2CCOCC2)c1
InChIInChI=1S/C28H30FN3O5/c1-35-21-7-8-25(29)24(14-21)27-28(32-9-11-36-12-10-32)31-20(16-30-27)17-37-22-4-2-3-19(13-22)23(15-26(33)34)18-5-6-18/h2-4,7-8,13-14,16,18,23H,5-6,9-12,15,17H2,1H3,(H,33,34)/t23-/m0/s1
InChIKeyIFVQUUXKGCQMQJ-QHCPKHFHSA-N
XLogP4.68
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 118645569) is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2N2CCOCC2)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is IFVQUUXKGCQMQJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30FN3O5/c1-35-21-7-8-25(29)24(14-21)27-28(32-9-11-36-12-10-32)31-20(16-30-27)17-37-22-4-2-3-19(13-22)23(15-26(33)34)18-5-6-18/h2-4,7-8,13-14,16,18,23H,5-6,9-12,15,17H2,1H3,(H,33,34)/t23-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 507.56 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118645569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).