(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid

C25H29FN4O3S — CID 21346715

IUPAC(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4cncnc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C25H29FN4O3S/c1-33-18-3-5-24-21(12-18)20(6-8-29-24)23(26)4-2-17-7-9-30(15-22(17)25(31)32)10-11-34-19-13-27-16-28-14-19/h3,5-6,8,12-14,16-17,22-23H,2,4,7,9-11,15H2,1H3,(H,31,32)/t17-,22+,23-/m1/s1
InChIKeyXIWZNVDFIGMDOS-MQNAVGNWSA-N
MW484.60 g/mol
LogP4.64
Rot. Bonds10

About (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid (PubChem CID 21346715) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid
PubChem CID21346715
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4cncnc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C25H29FN4O3S/c1-33-18-3-5-24-21(12-18)20(6-8-29-24)23(26)4-2-17-7-9-30(15-22(17)25(31)32)10-11-34-19-13-27-16-28-14-19/h3,5-6,8,12-14,16-17,22-23H,2,4,7,9-11,15H2,1H3,(H,31,32)/t17-,22+,23-/m1/s1
InChIKeyXIWZNVDFIGMDOS-MQNAVGNWSA-N
XLogP4.64
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70174414
(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)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 70175084
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70172795
(3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176596
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 21346619
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70175386
(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)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-3-carboxylic acid
CID 70177437
(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70172149
(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70172145

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid (CID 21346715) is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4cncnc4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid?
The InChIKey is XIWZNVDFIGMDOS-MQNAVGNWSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-33-18-3-5-24-21(12-18)20(6-8-29-24)23(26)4-2-17-7-9-30(15-22(17)25(31)32)10-11-34-19-13-27-16-28-14-19/h3,5-6,8,12-14,16-17,22-23H,2,4,7,9-11,15H2,1H3,(H,31,32)/t17-,22+,23-/m1/s1.
What are the key properties of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid has a molecular weight of 484.60 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 21346715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).