6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid

C21H13F5N2O4 — CID 148805252

IUPAC6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1
InChIInChI=1S/C21H13F5N2O4/c22-14-2-1-7-27-19(14)13(9-17(29)16-5-3-12(10-28-16)20(30)31)11-4-6-18(15(23)8-11)32-21(24,25)26/h1-8,10,13H,9H2,(H,30,31)/t13-/m0/s1
InChIKeyOOVCMLRVVGXJNU-ZDUSSCGKSA-N
MW452.34 g/mol
LogP4.76
Rot. Bonds7

About 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid

6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid (PubChem CID 148805252) has the molecular formula C21H13F5N2O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid
PubChem CID148805252
Molecular FormulaC21H13F5N2O4
Molecular Weight452.34 g/mol
Exact Mass452.08
IUPAC Name6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1
InChIInChI=1S/C21H13F5N2O4/c22-14-2-1-7-27-19(14)13(9-17(29)16-5-3-12(10-28-16)20(30)31)11-4-6-18(15(23)8-11)32-21(24,25)26/h1-8,10,13H,9H2,(H,30,31)/t13-/m0/s1
InChIKeyOOVCMLRVVGXJNU-ZDUSSCGKSA-N
XLogP4.76
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

Amg 333
CID 71144018
(S)-4-(((3-Fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)carbamoyl)benzoic Acid
CID 71144095
8-Fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46224983
US10752596, Example 90
CID 138532288
US10752596, Example 68
CID 138532306
US10752596, Example 106
CID 138532317
US10752596, Example 107
CID 138532322
US10752596, Example 129
CID 138532327
US10752596, Example 62
CID 138532427
US10752596, Example 145
CID 138532438
US10752596, Example 30
CID 138532475
US10752596, Example 25
CID 138532476

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid (CID 148805252) is 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1.
What is the InChIKey of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid?
The InChIKey is OOVCMLRVVGXJNU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H13F5N2O4/c22-14-2-1-7-27-19(14)13(9-17(29)16-5-3-12(10-28-16)20(30)31)11-4-6-18(15(23)8-11)32-21(24,25)26/h1-8,10,13H,9H2,(H,30,31)/t13-/m0/s1.
What are the key properties of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid?
6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid has a molecular weight of 452.34 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 148805252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).