2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylprop-2-ynyl)piperidin-3-yl]acetic acid

C27H29FN4O3 — CID 70172820

IUPAC2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylprop-2-ynyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4cncnc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C27H29FN4O3/c1-35-22-5-7-26-24(14-22)23(8-10-31-26)25(28)6-4-20-9-12-32(17-21(20)13-27(33)34)11-2-3-19-15-29-18-30-16-19/h5,7-8,10,14-16,18,20-21,25H,4,6,9,11-13,17H2,1H3,(H,33,34)/t20-,21+,25?/m1/s1
InChIKeyPHAYITJHYGZLIR-GJAAFAAWSA-N
MW476.55 g/mol
LogP4.29
Rot. Bonds8

About 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylprop-2-ynyl)piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylprop-2-ynyl)piperidin-3-yl]acetic acid (PubChem CID 70172820) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-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-pyrimidin-5-ylprop-2-ynyl)piperidin-3-yl]acetic acid
PubChem CID70172820
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylprop-2-ynyl)piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4cncnc4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C27H29FN4O3/c1-35-22-5-7-26-24(14-22)23(8-10-31-26)25(28)6-4-20-9-12-32(17-21(20)13-27(33)34)11-2-3-19-15-29-18-30-16-19/h5,7-8,10,14-16,18,20-21,25H,4,6,9,11-13,17H2,1H3,(H,33,34)/t20-,21+,25?/m1/s1
InChIKeyPHAYITJHYGZLIR-GJAAFAAWSA-N
XLogP4.29
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 70175344
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-[(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)-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
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)-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
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)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methoxyphenyl)prop-2-ynyl]piperidin-3-yl]acetic acid
CID 70174254
(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-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-4-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 70174496

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-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-pyrimidin-5-ylprop-2-ynyl)piperidin-3-yl]acetic acid (CID 70172820) is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-ylprop-2-ynyl)piperidin-3-yl]acetic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4cncnc4)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-pyrimidin-5-ylprop-2-ynyl)piperidin-3-yl]acetic acid?
The InChIKey is PHAYITJHYGZLIR-GJAAFAAWSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-35-22-5-7-26-24(14-22)23(8-10-31-26)25(28)6-4-20-9-12-32(17-21(20)13-27(33)34)11-2-3-19-15-29-18-30-16-19/h5,7-8,10,14-16,18,20-21,25H,4,6,9,11-13,17H2,1H3,(H,33,34)/t20-,21+,25?/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylprop-2-ynyl)piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylprop-2-ynyl)piperidin-3-yl]acetic acid has a molecular weight of 476.55 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyrimidin-5-ylprop-2-ynyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 70172820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).