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

C26H31FN2O4S — CID 21346686

IUPAC2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4ccoc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C26H31FN2O4S/c1-32-20-3-5-25-23(15-20)22(6-9-28-25)24(27)4-2-18-7-10-29(16-19(18)14-26(30)31)11-13-34-21-8-12-33-17-21/h3,5-6,8-9,12,15,17-19,24H,2,4,7,10-11,13-14,16H2,1H3,(H,30,31)/t18-,19+,24-/m1/s1
InChIKeyAFQFDINFTLNAFC-YDIMBITNSA-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-3-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid (PubChem CID 21346686) 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-3-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-3-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid
PubChem CID21346686
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-3-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4ccoc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C26H31FN2O4S/c1-32-20-3-5-25-23(15-20)22(6-9-28-25)24(27)4-2-18-7-10-29(16-19(18)14-26(30)31)11-13-34-21-8-12-33-17-21/h3,5-6,8-9,12,15,17-19,24H,2,4,7,10-11,13-14,16H2,1H3,(H,30,31)/t18-,19+,24-/m1/s1
InChIKeyAFQFDINFTLNAFC-YDIMBITNSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-3-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-3-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid (CID 21346686) is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-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-3-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-3-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4ccoc4)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-3-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid?
The InChIKey is AFQFDINFTLNAFC-YDIMBITNSA-N. The full InChI is InChI=1S/C26H31FN2O4S/c1-32-20-3-5-25-23(15-20)22(6-9-28-25)24(27)4-2-18-7-10-29(16-19(18)14-26(30)31)11-13-34-21-8-12-33-17-21/h3,5-6,8-9,12,15,17-19,24H,2,4,7,10-11,13-14,16H2,1H3,(H,30,31)/t18-,19+,24-/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-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-3-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21346686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).