2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid

C29H41FN4O6 — CID 118508763

IUPAC2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
SMILESCCOc1ccc(F)c(N2CC[C@@H](Oc3cnc(N4CC(OCCCOC)C(C)C4CC(=O)O)cn3)[C@H](C)C2)c1
InChIInChI=1S/C29H41FN4O6/c1-5-38-21-7-8-22(30)24(13-21)33-10-9-25(19(2)17-33)40-28-16-31-27(15-32-28)34-18-26(39-12-6-11-37-4)20(3)23(34)14-29(35)36/h7-8,13,15-16,19-20,23,25-26H,5-6,9-12,14,17-18H2,1-4H3,(H,35,36)/t19-,20?,23?,25-,26?/m1/s1
InChIKeyITAHYWDSXKVGMH-NUMJBTGWSA-N
MW560.67 g/mol
LogP4.03
Rot. Bonds13

About 2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid

2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 118508763) has the molecular formula C29H41FN4O6 and a molecular weight of 560.67 g/mol. Its IUPAC name is 2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
PubChem CID118508763
Molecular FormulaC29H41FN4O6
Molecular Weight560.67 g/mol
Exact Mass560.30
IUPAC Name2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
SMILESCCOc1ccc(F)c(N2CC[C@@H](Oc3cnc(N4CC(OCCCOC)C(C)C4CC(=O)O)cn3)[C@H](C)C2)c1
InChIInChI=1S/C29H41FN4O6/c1-5-38-21-7-8-22(30)24(13-21)33-10-9-25(19(2)17-33)40-28-16-31-27(15-32-28)34-18-26(39-12-6-11-37-4)20(3)23(34)14-29(35)36/h7-8,13,15-16,19-20,23,25-26H,5-6,9-12,14,17-18H2,1-4H3,(H,35,36)/t19-,20?,23?,25-,26?/m1/s1
InChIKeyITAHYWDSXKVGMH-NUMJBTGWSA-N
XLogP4.03
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid (CID 118508763) is 2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid is CCOc1ccc(F)c(N2CC[C@@H](Oc3cnc(N4CC(OCCCOC)C(C)C4CC(=O)O)cn3)[C@H](C)C2)c1.
What is the InChIKey of 2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is ITAHYWDSXKVGMH-NUMJBTGWSA-N. The full InChI is InChI=1S/C29H41FN4O6/c1-5-38-21-7-8-22(30)24(13-21)33-10-9-25(19(2)17-33)40-28-16-31-27(15-32-28)34-18-26(39-12-6-11-37-4)20(3)23(34)14-29(35)36/h7-8,13,15-16,19-20,23,25-26H,5-6,9-12,14,17-18H2,1-4H3,(H,35,36)/t19-,20?,23?,25-,26?/m1/s1.
What are the key properties of 2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 560.67 g/mol, XLogP of 4.03, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 118508763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).