(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide

C19H18F3N3O — CID 46797535

IUPAC(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C19H18F3N3O/c1-4-7-25-11(2)8-13(12(25)3)9-14(10-23)19(26)24-16-6-5-15(20)17(21)18(16)22/h5-6,8-9H,4,7H2,1-3H3,(H,24,26)/b14-9+
InChIKeyTWWMREIHDRCBDC-NTEUORMPSA-N
MW361.37 g/mol
LogP4.48
Rot. Bonds5

About (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide

(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide (PubChem CID 46797535) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
PubChem CID46797535
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C19H18F3N3O/c1-4-7-25-11(2)8-13(12(25)3)9-14(10-23)19(26)24-16-6-5-15(20)17(21)18(16)22/h5-6,8-9H,4,7H2,1-3H3,(H,24,26)/b14-9+
InChIKeyTWWMREIHDRCBDC-NTEUORMPSA-N
XLogP4.48
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2,5-difluorophenyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 26360466
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 16551397
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 40691516
(E)-N-(2-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7926639
N-[4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 16551141
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7900413
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-(2-fluorophenyl)ethyl]prop-2-enamide
CID 33195892
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819128
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212956
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 16545592
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916786

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide (CID 46797535) is (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide is CCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2ccc(F)c(F)c2F)c1C.
What is the InChIKey of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The InChIKey is TWWMREIHDRCBDC-NTEUORMPSA-N. The full InChI is InChI=1S/C19H18F3N3O/c1-4-7-25-11(2)8-13(12(25)3)9-14(10-23)19(26)24-16-6-5-15(20)17(21)18(16)22/h5-6,8-9H,4,7H2,1-3H3,(H,24,26)/b14-9+.
What are the key properties of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide has a molecular weight of 361.37 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide is sourced from PubChem (CID 46797535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).