2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid

C26H31FN2O4S — CID 21346684

IUPAC2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C26H31FN2O4S/c1-32-20-5-7-24-22(16-20)21(8-10-28-24)23(27)6-4-18-9-11-29(17-19(18)15-25(30)31)12-14-34-26-3-2-13-33-26/h2-3,5,7-8,10,13,16,18-19,23H,4,6,9,11-12,14-15,17H2,1H3,(H,30,31)/t18-,19+,23-/m1/s1
InChIKeyGWZNVKSPHSKFJK-SELNLUPBSA-N
MW486.61 g/mol
LogP5.83
Rot. Bonds11

About 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid (PubChem CID 21346684) has the molecular formula C26H31FN2O4S and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid
PubChem CID21346684
Molecular FormulaC26H31FN2O4S
Molecular Weight486.61 g/mol
Exact Mass486.20
IUPAC Name2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C26H31FN2O4S/c1-32-20-5-7-24-22(16-20)21(8-10-28-24)23(27)6-4-18-9-11-29(17-19(18)15-25(30)31)12-14-34-26-3-2-13-33-26/h2-3,5,7-8,10,13,16,18-19,23H,4,6,9,11-12,14-15,17H2,1H3,(H,30,31)/t18-,19+,23-/m1/s1
InChIKeyGWZNVKSPHSKFJK-SELNLUPBSA-N
XLogP5.83
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid (CID 21346684) is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid?
The InChIKey is GWZNVKSPHSKFJK-SELNLUPBSA-N. The full InChI is InChI=1S/C26H31FN2O4S/c1-32-20-5-7-24-22(16-20)21(8-10-28-24)23(27)6-4-18-9-11-29(17-19(18)15-25(30)31)12-14-34-26-3-2-13-33-26/h2-3,5,7-8,10,13,16,18-19,23H,4,6,9,11-12,14-15,17H2,1H3,(H,30,31)/t18-,19+,23-/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid has a molecular weight of 486.61 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21346684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).