(4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate

C24H18ClN5O3 — CID 57204771

IUPAC(4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate
SMILESN#Cc1ccc(COC(=O)[C@H](Cc2ccc(-n3cc(Cl)ccc3=O)nc2)c2ncc[nH]2)cc1
InChIInChI=1S/C24H18ClN5O3/c25-19-6-8-22(31)30(14-19)21-7-5-18(13-29-21)11-20(23-27-9-10-28-23)24(32)33-15-17-3-1-16(12-26)2-4-17/h1-10,13-14,20H,11,15H2,(H,27,28)/t20-/m1/s1
InChIKeySIWCCYIFJGPUCW-HXUWFJFHSA-N
MW459.89 g/mol
LogP3.55
Rot. Bonds7

About (4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate

(4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate (PubChem CID 57204771) has the molecular formula C24H18ClN5O3 and a molecular weight of 459.89 g/mol. Its IUPAC name is (4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate
PubChem CID57204771
Molecular FormulaC24H18ClN5O3
Molecular Weight459.89 g/mol
Exact Mass459.11
IUPAC Name(4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate
SMILESN#Cc1ccc(COC(=O)[C@H](Cc2ccc(-n3cc(Cl)ccc3=O)nc2)c2ncc[nH]2)cc1
InChIInChI=1S/C24H18ClN5O3/c25-19-6-8-22(31)30(14-19)21-7-5-18(13-29-21)11-20(23-27-9-10-28-23)24(32)33-15-17-3-1-16(12-26)2-4-17/h1-10,13-14,20H,11,15H2,(H,27,28)/t20-/m1/s1
InChIKeySIWCCYIFJGPUCW-HXUWFJFHSA-N
XLogP3.55
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate?
The IUPAC name of (4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate (CID 57204771) is (4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate.
What is the SMILES notation for (4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate?
The canonical SMILES for (4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate is N#Cc1ccc(COC(=O)[C@H](Cc2ccc(-n3cc(Cl)ccc3=O)nc2)c2ncc[nH]2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate?
The InChIKey is SIWCCYIFJGPUCW-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H18ClN5O3/c25-19-6-8-22(31)30(14-19)21-7-5-18(13-29-21)11-20(23-27-9-10-28-23)24(32)33-15-17-3-1-16(12-26)2-4-17/h1-10,13-14,20H,11,15H2,(H,27,28)/t20-/m1/s1.
What are the key properties of (4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate?
(4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate has a molecular weight of 459.89 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl (2R)-3-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-2-(1H-imidazol-2-yl)propanoate is sourced from PubChem (CID 57204771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).