(3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid

C25H19FN2O3S — CID 11442210

IUPAC(3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)c(F)s1)c1ccccc1
InChIInChI=1S/C25H19FN2O3S/c26-24-20(18-8-6-16(7-9-18)17-10-12-27-13-11-17)14-22(32-24)25(31)28-21(15-23(29)30)19-4-2-1-3-5-19/h1-14,21H,15H2,(H,28,31)(H,29,30)/t21-/m1/s1
InChIKeyHQJSUGYBAHKYEJ-OAQYLSRUSA-N
MW446.50 g/mol
LogP5.56
Rot. Bonds7

About (3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid

(3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 11442210) has the molecular formula C25H19FN2O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is (3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID11442210
Molecular FormulaC25H19FN2O3S
Molecular Weight446.50 g/mol
Exact Mass446.11
IUPAC Name(3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)c(F)s1)c1ccccc1
InChIInChI=1S/C25H19FN2O3S/c26-24-20(18-8-6-16(7-9-18)17-10-12-27-13-11-17)14-22(32-24)25(31)28-21(15-23(29)30)19-4-2-1-3-5-19/h1-14,21H,15H2,(H,28,31)(H,29,30)/t21-/m1/s1
InChIKeyHQJSUGYBAHKYEJ-OAQYLSRUSA-N
XLogP5.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

PF-00356231
CID 448942
3-{[5-(3-Guanidino-3-oxo-propyl)-thiophene-2-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 9954358
(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 46226900
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(5-fluoro-3-pyridinyl)thiophene-2-carboxamide
CID 59761433
(R)-Phenyl-{[4-(4-pyridin-4-yl-phenyl)-thiophene-2-carbonyl]-amino}-acetic acid
CID 44389285
5-(5-(2-(4-fluorobenzylamino)ethyl)pyridin-2-yl)-N-hydroxythiophene-2-carboxamide
CID 44418220
5-(5-((biphenyl-4-ylmethylamino)methyl)pyridin-2-yl)-N-hydroxythiophene-2-carboxamide
CID 44418228
5-(5-((4-fluorophenethylamino)methyl)pyridin-2-yl)-N-hydroxythiophene-2-carboxamide
CID 44418235
5-(5-((2-fluorophenethylamino)methyl)pyridin-2-yl)-N-hydroxythiophene-2-carboxamide
CID 44418236
(2S)-3-[4-[2-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-3-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 46226902
(2S)-5-(diaminomethylideneamino)-2-[[5-[phenyl(pyridin-2-yl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
CID 155557799
US10266493, Example 2JJJ
CID 54765833

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid (CID 11442210) is (3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)c(F)s1)c1ccccc1.
What is the InChIKey of (3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is HQJSUGYBAHKYEJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H19FN2O3S/c26-24-20(18-8-6-16(7-9-18)17-10-12-27-13-11-17)14-22(32-24)25(31)28-21(15-23(29)30)19-4-2-1-3-5-19/h1-14,21H,15H2,(H,28,31)(H,29,30)/t21-/m1/s1.
What are the key properties of (3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
(3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 446.50 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11442210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).