(3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C44H36F4N4O6 — CID 158662187

IUPAC(3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2cc(F)ccc2F)n1.Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2cccc(F)c2F)n1
InChIInChI=1S/2C22H18F2N2O3/c1-13-6-2-3-7-14(13)19(12-20(27)28)26-22(29)18-11-5-10-17(25-18)15-8-4-9-16(23)21(15)24;1-13-5-2-3-6-15(13)20(12-21(27)28)26-22(29)19-8-4-7-18(25-19)16-11-14(23)9-10-17(16)24/h2-11,19H,12H2,1H3,(H,26,29)(H,27,28);2-11,20H,12H2,1H3,(H,26,29)(H,27,28)/t19-;20-/m00/s1
InChIKeyICWXEXCDXULSER-CNBJXXAPSA-N
MW792.79 g/mol
LogP8.56
Rot. Bonds12

About (3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 158662187) has the molecular formula C44H36F4N4O6 and a molecular weight of 792.79 g/mol. Its IUPAC name is (3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID158662187
Molecular FormulaC44H36F4N4O6
Molecular Weight792.79 g/mol
Exact Mass792.26
IUPAC Name(3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2cc(F)ccc2F)n1.Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2cccc(F)c2F)n1
InChIInChI=1S/2C22H18F2N2O3/c1-13-6-2-3-7-14(13)19(12-20(27)28)26-22(29)18-11-5-10-17(25-18)15-8-4-9-16(23)21(15)24;1-13-5-2-3-6-15(13)20(12-21(27)28)26-22(29)19-8-4-7-18(25-19)16-11-14(23)9-10-17(16)24/h2-11,19H,12H2,1H3,(H,26,29)(H,27,28);2-11,20H,12H2,1H3,(H,26,29)(H,27,28)/t19-;20-/m00/s1
InChIKeyICWXEXCDXULSER-CNBJXXAPSA-N
XLogP8.56
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.79
LogP ≤ 58.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid with MolForge

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Related Compounds

(S)-4-(4,6-diphenylpicolinamido)-5-oxo-5-(4-m-tolylpiperazin-1-yl)pentanoic acid
CID 45270274
(3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70690893
(3S)-3-[[6-(2,3-dimethylphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 57521311
(3S)-3-(2-methylphenyl)-3-[(5-phenylpyridine-2-carbonyl)amino]propanoic acid
CID 60141084
(3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60141087
(3S)-3-[[6-(2-fluoro-5-methylphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60141230
(3S)-3-(2-fluorophenyl)-3-[[6-(2-fluorophenyl)pyridine-2-carbonyl]amino]propanoic acid
CID 60142614
(3S)-3-[[6-(2-fluorophenyl)pyridine-2-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 60142751
(3S)-3-(4-fluorophenyl)-3-[[6-(2-fluorophenyl)pyridine-2-carbonyl]amino]propanoic acid
CID 60142882
(3S)-3-(3-fluorophenyl)-3-[[6-(2-fluorophenyl)pyridine-2-carbonyl]amino]propanoic acid
CID 60143006
(3S)-3-[[6-(2-fluorophenyl)pyridine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 60143007
(3S)-3-(2-methylphenyl)-3-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid
CID 60143146

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 158662187) is (3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2cc(F)ccc2F)n1.Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2cccc(F)c2F)n1.
What is the InChIKey of (3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is ICWXEXCDXULSER-CNBJXXAPSA-N. The full InChI is InChI=1S/2C22H18F2N2O3/c1-13-6-2-3-7-14(13)19(12-20(27)28)26-22(29)18-11-5-10-17(25-18)15-8-4-9-16(23)21(15)24;1-13-5-2-3-6-15(13)20(12-21(27)28)26-22(29)19-8-4-7-18(25-19)16-11-14(23)9-10-17(16)24/h2-11,19H,12H2,1H3,(H,26,29)(H,27,28);2-11,20H,12H2,1H3,(H,26,29)(H,27,28)/t19-;20-/m00/s1.
What are the key properties of (3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 792.79 g/mol, XLogP of 8.56, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid;(3S)-3-[[6-(2,5-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 158662187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).