(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C19H20N4O — CID 24672047

IUPAC(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccccn2)c(C)n1C1CC1
InChIInChI=1S/C19H20N4O/c1-13-9-15(14(2)23(13)18-6-7-18)10-16(11-20)19(24)22-12-17-5-3-4-8-21-17/h3-5,8-10,18H,6-7,12H2,1-2H3,(H,22,24)/b16-10+
InChIKeyCRCUDIZFYDBIDY-MHWRWJLKSA-N
MW320.40 g/mol
LogP3.06
Rot. Bonds5

About (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 24672047) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID24672047
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccccn2)c(C)n1C1CC1
InChIInChI=1S/C19H20N4O/c1-13-9-15(14(2)23(13)18-6-7-18)10-16(11-20)19(24)22-12-17-5-3-4-8-21-17/h3-5,8-10,18H,6-7,12H2,1-2H3,(H,22,24)/b16-10+
InChIKeyCRCUDIZFYDBIDY-MHWRWJLKSA-N
XLogP3.06
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 24675873
(Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
CID 86904203
2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 2874463
(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 2512427
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]prop-2-enamide
CID 24672653
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2-methylsulfanylethyl)prop-2-enamide
CID 86975352
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 29098179
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24671970
(2-anilino-2-oxoethyl) (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712795
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N'-[2-(2-methoxyphenyl)acetyl]prop-2-enehydrazide
CID 86840349
(E)-2-cyano-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 17373309
(E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 43052622

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 24672047) is (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCc2ccccn2)c(C)n1C1CC1.
What is the InChIKey of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is CRCUDIZFYDBIDY-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H20N4O/c1-13-9-15(14(2)23(13)18-6-7-18)10-16(11-20)19(24)22-12-17-5-3-4-8-21-17/h3-5,8-10,18H,6-7,12H2,1-2H3,(H,22,24)/b16-10+.
What are the key properties of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 320.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 24672047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).