(2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide

C22H20N4O3 — CID 98462414

IUPAC(2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide
SMILESCOc1cccc(-n2c(C)cc(C(=O)[C@H](C#N)C(=O)Nc3ccccn3)c2C)c1
InChIInChI=1S/C22H20N4O3/c1-14-11-18(15(2)26(14)16-7-6-8-17(12-16)29-3)21(27)19(13-23)22(28)25-20-9-4-5-10-24-20/h4-12,19H,1-3H3,(H,24,25,28)/t19-/m0/s1
InChIKeyRENLORSSOZTKHW-IBGZPJMESA-N
MW388.43 g/mol
LogP3.46
Rot. Bonds6

About (2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide

(2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide (PubChem CID 98462414) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide
PubChem CID98462414
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide
SMILESCOc1cccc(-n2c(C)cc(C(=O)[C@H](C#N)C(=O)Nc3ccccn3)c2C)c1
InChIInChI=1S/C22H20N4O3/c1-14-11-18(15(2)26(14)16-7-6-8-17(12-16)29-3)21(27)19(13-23)22(28)25-20-9-4-5-10-24-20/h4-12,19H,1-3H3,(H,24,25,28)/t19-/m0/s1
InChIKeyRENLORSSOZTKHW-IBGZPJMESA-N
XLogP3.46
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide?
The IUPAC name of (2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide (CID 98462414) is (2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide.
What is the SMILES notation for (2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide?
The canonical SMILES for (2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide is COc1cccc(-n2c(C)cc(C(=O)[C@H](C#N)C(=O)Nc3ccccn3)c2C)c1.
What is the InChIKey of (2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide?
The InChIKey is RENLORSSOZTKHW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14-11-18(15(2)26(14)16-7-6-8-17(12-16)29-3)21(27)19(13-23)22(28)25-20-9-4-5-10-24-20/h4-12,19H,1-3H3,(H,24,25,28)/t19-/m0/s1.
What are the key properties of (2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide?
(2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide has a molecular weight of 388.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 98462414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).