(3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid

C27H30FN3O5 — CID 118645821

IUPAC(3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2OCC(C)C)c(F)cn1
InChIInChI=1S/C27H30FN3O5/c1-16(2)14-36-27-26(22-10-24(34-3)29-13-23(22)28)30-12-19(31-27)15-35-20-6-4-5-18(9-20)21(11-25(32)33)17-7-8-17/h4-6,9-10,12-13,16-17,21H,7-8,11,14-15H2,1-3H3,(H,32,33)/t21-/m0/s1
InChIKeyJVHQJROTKODAGV-NRFANRHFSA-N
MW495.55 g/mol
LogP5.27
Rot. Bonds12

About (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 118645821) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
PubChem CID118645821
Molecular FormulaC27H30FN3O5
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2OCC(C)C)c(F)cn1
InChIInChI=1S/C27H30FN3O5/c1-16(2)14-36-27-26(22-10-24(34-3)29-13-23(22)28)30-12-19(31-27)15-35-20-6-4-5-18(9-20)21(11-25(32)33)17-7-8-17/h4-6,9-10,12-13,16-17,21H,7-8,11,14-15H2,1-3H3,(H,32,33)/t21-/m0/s1
InChIKeyJVHQJROTKODAGV-NRFANRHFSA-N
XLogP5.27
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.27
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-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 118645821) is (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid is COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2OCC(C)C)c(F)cn1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is JVHQJROTKODAGV-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-16(2)14-36-27-26(22-10-24(34-3)29-13-23(22)28)30-12-19(31-27)15-35-20-6-4-5-18(9-20)21(11-25(32)33)17-7-8-17/h4-6,9-10,12-13,16-17,21H,7-8,11,14-15H2,1-3H3,(H,32,33)/t21-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 495.55 g/mol, XLogP of 5.27, 12 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-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118645821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).