(2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid

C24H21FN4O3 — CID 67101602

IUPAC(2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1ccc(-c2ccccc2C#N)nc1NCCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C24H21FN4O3/c1-15(24(31)32)28-23(30)20-9-10-21(19-8-3-2-6-17(19)14-26)29-22(20)27-12-11-16-5-4-7-18(25)13-16/h2-10,13,15H,11-12H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t15-/m0/s1
InChIKeyFZCPWNTXAVFYND-HNNXBMFYSA-N
MW432.46 g/mol
LogP3.62
Rot. Bonds8

About (2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid

(2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 67101602) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is (2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid
PubChem CID67101602
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name(2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1ccc(-c2ccccc2C#N)nc1NCCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C24H21FN4O3/c1-15(24(31)32)28-23(30)20-9-10-21(19-8-3-2-6-17(19)14-26)29-22(20)27-12-11-16-5-4-7-18(25)13-16/h2-10,13,15H,11-12H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t15-/m0/s1
InChIKeyFZCPWNTXAVFYND-HNNXBMFYSA-N
XLogP3.62
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid (CID 67101602) is (2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1ccc(-c2ccccc2C#N)nc1NCCc1cccc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is FZCPWNTXAVFYND-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-15(24(31)32)28-23(30)20-9-10-21(19-8-3-2-6-17(19)14-26)29-22(20)27-12-11-16-5-4-7-18(25)13-16/h2-10,13,15H,11-12H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t15-/m0/s1.
What are the key properties of (2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid?
(2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 432.46 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67101602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).