(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid

C29H32FN3O4 — CID 118645585

IUPAC(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2N2CCCCC2)c1
InChIInChI=1S/C29H32FN3O4/c1-36-22-10-11-26(30)25(15-22)28-29(33-12-3-2-4-13-33)32-21(17-31-28)18-37-23-7-5-6-20(14-23)24(16-27(34)35)19-8-9-19/h5-7,10-11,14-15,17,19,24H,2-4,8-9,12-13,16,18H2,1H3,(H,34,35)/t24-/m0/s1
InChIKeyYNXMBHRQGNNEPZ-DEOSSOPVSA-N
MW505.59 g/mol
LogP5.83
Rot. Bonds10

About (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 118645585) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid
PubChem CID118645585
Molecular FormulaC29H32FN3O4
Molecular Weight505.59 g/mol
Exact Mass505.24
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2N2CCCCC2)c1
InChIInChI=1S/C29H32FN3O4/c1-36-22-10-11-26(30)25(15-22)28-29(33-12-3-2-4-13-33)32-21(17-31-28)18-37-23-7-5-6-20(14-23)24(16-27(34)35)19-8-9-19/h5-7,10-11,14-15,17,19,24H,2-4,8-9,12-13,16,18H2,1H3,(H,34,35)/t24-/m0/s1
InChIKeyYNXMBHRQGNNEPZ-DEOSSOPVSA-N
XLogP5.83
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 118645585) is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2N2CCCCC2)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is YNXMBHRQGNNEPZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32FN3O4/c1-36-22-10-11-26(30)25(15-22)28-29(33-12-3-2-4-13-33)32-21(17-31-28)18-37-23-7-5-6-20(14-23)24(16-27(34)35)19-8-9-19/h5-7,10-11,14-15,17,19,24H,2-4,8-9,12-13,16,18H2,1H3,(H,34,35)/t24-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 505.59 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-piperidin-1-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118645585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).