(3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid

C30H32FN3O4 — CID 118645715

IUPAC(3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2C2=CCCC2(C)C)c(F)cn1
InChIInChI=1S/C30H32FN3O4/c1-30(2)11-5-8-24(30)29-28(23-13-26(37-3)32-16-25(23)31)33-15-20(34-29)17-38-21-7-4-6-19(12-21)22(14-27(35)36)18-9-10-18/h4,6-8,12-13,15-16,18,22H,5,9-11,14,17H2,1-3H3,(H,35,36)/t22-/m0/s1
InChIKeyNEANWAJDBGJJSW-QFIPXVFZSA-N
MW517.60 g/mol
LogP6.44
Rot. Bonds10

About (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 118645715) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
PubChem CID118645715
Molecular FormulaC30H32FN3O4
Molecular Weight517.60 g/mol
Exact Mass517.24
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2C2=CCCC2(C)C)c(F)cn1
InChIInChI=1S/C30H32FN3O4/c1-30(2)11-5-8-24(30)29-28(23-13-26(37-3)32-16-25(23)31)33-15-20(34-29)17-38-21-7-4-6-19(12-21)22(14-27(35)36)18-9-10-18/h4,6-8,12-13,15-16,18,22H,5,9-11,14,17H2,1-3H3,(H,35,36)/t22-/m0/s1
InChIKeyNEANWAJDBGJJSW-QFIPXVFZSA-N
XLogP6.44
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 118645715) is (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2C2=CCCC2(C)C)c(F)cn1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is NEANWAJDBGJJSW-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-30(2)11-5-8-24(30)29-28(23-13-26(37-3)32-16-25(23)31)33-15-20(34-29)17-38-21-7-4-6-19(12-21)22(14-27(35)36)18-9-10-18/h4,6-8,12-13,15-16,18,22H,5,9-11,14,17H2,1-3H3,(H,35,36)/t22-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 517.60 g/mol, XLogP of 6.44, 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-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118645715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).