2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid

C28H30FN3O3 — CID 70175344

IUPAC2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4cccnc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C28H30FN3O3/c1-35-23-7-9-27-25(17-23)24(10-13-31-27)26(29)8-6-21-11-15-32(19-22(21)16-28(33)34)14-3-5-20-4-2-12-30-18-20/h2,4,7,9-10,12-13,17-18,21-22,26H,6,8,11,14-16,19H2,1H3,(H,33,34)/t21-,22+,26?/m1/s1
InChIKeyUJPPGUIHJUIEJH-SGNGHUOJSA-N
MW475.56 g/mol
LogP4.89
Rot. Bonds8

About 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid (PubChem CID 70175344) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid
PubChem CID70175344
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4cccnc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C28H30FN3O3/c1-35-23-7-9-27-25(17-23)24(10-13-31-27)26(29)8-6-21-11-15-32(19-22(21)16-28(33)34)14-3-5-20-4-2-12-30-18-20/h2,4,7,9-10,12-13,17-18,21-22,26H,6,8,11,14-16,19H2,1H3,(H,33,34)/t21-,22+,26?/m1/s1
InChIKeyUJPPGUIHJUIEJH-SGNGHUOJSA-N
XLogP4.89
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 70172820
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid
CID 70172746
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)prop-2-ynyl]piperidin-3-yl]acetic acid
CID 70173660
2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70174876
2-[(3R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21346820
2-[(3R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70174872
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 21347051
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid
CID 70174979
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 70172421
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21346986
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid
CID 21346941
2-[(3R,4R)-1-[3-(2,4-difluorophenyl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70175449

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid (CID 70175344) is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4cccnc4)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid?
The InChIKey is UJPPGUIHJUIEJH-SGNGHUOJSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-35-23-7-9-27-25(17-23)24(10-13-31-27)26(29)8-6-21-11-15-32(19-22(21)16-28(33)34)14-3-5-20-4-2-12-30-18-20/h2,4,7,9-10,12-13,17-18,21-22,26H,6,8,11,14-16,19H2,1H3,(H,33,34)/t21-,22+,26?/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid has a molecular weight of 475.56 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 70175344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).