(3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C30H32FN3O4 — CID 118645526

IUPAC(3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2N2CC3(CCC3)C2)c1
InChIInChI=1S/C30H32FN3O4/c1-37-22-8-9-26(31)25(13-22)28-29(34-17-30(18-34)10-3-11-30)33-21(15-32-28)16-38-23-5-2-4-20(12-23)24(14-27(35)36)19-6-7-19/h2,4-5,8-9,12-13,15,19,24H,3,6-7,10-11,14,16-18H2,1H3,(H,35,36)/t24-/m0/s1
InChIKeyJYLWVVVEZCMZEJ-DEOSSOPVSA-N
MW517.60 g/mol
LogP5.83
Rot. Bonds10

About (3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

(3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 118645526) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is (3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID118645526
Molecular FormulaC30H32FN3O4
Molecular Weight517.60 g/mol
Exact Mass517.24
IUPAC Name(3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2N2CC3(CCC3)C2)c1
InChIInChI=1S/C30H32FN3O4/c1-37-22-8-9-26(31)25(13-22)28-29(34-17-30(18-34)10-3-11-30)33-21(15-32-28)16-38-23-5-2-4-20(12-23)24(14-27(35)36)19-6-7-19/h2,4-5,8-9,12-13,15,19,24H,3,6-7,10-11,14,16-18H2,1H3,(H,35,36)/t24-/m0/s1
InChIKeyJYLWVVVEZCMZEJ-DEOSSOPVSA-N
XLogP5.83
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 118645526) is (3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2N2CC3(CCC3)C2)c1.
What is the InChIKey of (3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is JYLWVVVEZCMZEJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-37-22-8-9-26(31)25(13-22)28-29(34-17-30(18-34)10-3-11-30)33-21(15-32-28)16-38-23-5-2-4-20(12-23)24(14-27(35)36)19-6-7-19/h2,4-5,8-9,12-13,15,19,24H,3,6-7,10-11,14,16-18H2,1H3,(H,35,36)/t24-/m0/s1.
What are the key properties of (3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
(3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 517.60 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-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 118645526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).