(3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid

C29H34FN3O4 — CID 118645630

IUPAC(3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2NCC(C)(C)C)c1
InChIInChI=1S/C29H34FN3O4/c1-29(2,3)17-32-28-27(24-13-21(36-4)10-11-25(24)30)31-15-20(33-28)16-37-22-7-5-6-19(12-22)23(14-26(34)35)18-8-9-18/h5-7,10-13,15,18,23H,8-9,14,16-17H2,1-4H3,(H,32,33)(H,34,35)/t23-/m0/s1
InChIKeyUYWDYSZTTZEYJX-QHCPKHFHSA-N
MW507.61 g/mol
LogP6.30
Rot. Bonds11

About (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 118645630) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
PubChem CID118645630
Molecular FormulaC29H34FN3O4
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2NCC(C)(C)C)c1
InChIInChI=1S/C29H34FN3O4/c1-29(2,3)17-32-28-27(24-13-21(36-4)10-11-25(24)30)31-15-20(33-28)16-37-22-7-5-6-19(12-22)23(14-26(34)35)18-8-9-18/h5-7,10-13,15,18,23H,8-9,14,16-17H2,1-4H3,(H,32,33)(H,34,35)/t23-/m0/s1
InChIKeyUYWDYSZTTZEYJX-QHCPKHFHSA-N
XLogP6.30
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 118645630) is (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2NCC(C)(C)C)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is UYWDYSZTTZEYJX-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-29(2,3)17-32-28-27(24-13-21(36-4)10-11-25(24)30)31-15-20(33-28)16-37-22-7-5-6-19(12-22)23(14-26(34)35)18-8-9-18/h5-7,10-13,15,18,23H,8-9,14,16-17H2,1-4H3,(H,32,33)(H,34,35)/t23-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 507.61 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropylamino)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118645630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).