(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid

C26H31FN4O3S — CID 70174414

IUPAC(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCSc4cncnc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C26H31FN4O3S/c1-34-19-4-6-25-22(13-19)21(7-9-30-25)24(27)5-3-18-8-11-31(16-23(18)26(32)33)10-2-12-35-20-14-28-17-29-15-20/h4,6-7,9,13-15,17-18,23-24H,2-3,5,8,10-12,16H2,1H3,(H,32,33)/t18-,23+,24+/m1/s1
InChIKeyYZOAWCARFZOJNT-DKLXNKCPSA-N
MW498.62 g/mol
LogP5.03
Rot. Bonds11

About (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid (PubChem CID 70174414) has the molecular formula C26H31FN4O3S and a molecular weight of 498.62 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid
PubChem CID70174414
Molecular FormulaC26H31FN4O3S
Molecular Weight498.62 g/mol
Exact Mass498.21
IUPAC Name(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCSc4cncnc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C26H31FN4O3S/c1-34-19-4-6-25-22(13-19)21(7-9-30-25)24(27)5-3-18-8-11-31(16-23(18)26(32)33)10-2-12-35-20-14-28-17-29-15-20/h4,6-7,9,13-15,17-18,23-24H,2-3,5,8,10-12,16H2,1H3,(H,32,33)/t18-,23+,24+/m1/s1
InChIKeyYZOAWCARFZOJNT-DKLXNKCPSA-N
XLogP5.03
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 21346715
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid
CID 21347142
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid
CID 70176026
(3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21346843
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid
CID 21346873
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 21346707
(3R,4R)-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70172910
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177582
(3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176596
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 70175084
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 21347019
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)propyl]piperidine-3-carboxylic acid
CID 21346979

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid (CID 70174414) is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCSc4cncnc4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid?
The InChIKey is YZOAWCARFZOJNT-DKLXNKCPSA-N. The full InChI is InChI=1S/C26H31FN4O3S/c1-34-19-4-6-25-22(13-19)21(7-9-30-25)24(27)5-3-18-8-11-31(16-23(18)26(32)33)10-2-12-35-20-14-28-17-29-15-20/h4,6-7,9,13-15,17-18,23-24H,2-3,5,8,10-12,16H2,1H3,(H,32,33)/t18-,23+,24+/m1/s1.
What are the key properties of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid has a molecular weight of 498.62 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70174414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).