(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C21H19FN6OS — CID 170910773

IUPAC(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C/c1cccn1Cc1ccccc1F)C(=O)Nc1nnc(N2CCCC2)s1
InChIInChI=1S/C21H19FN6OS/c22-18-8-2-1-6-15(18)14-28-11-5-7-17(28)12-16(13-23)19(29)24-20-25-26-21(30-20)27-9-3-4-10-27/h1-2,5-8,11-12H,3-4,9-10,14H2,(H,24,25,29)/b16-12-
InChIKeyDXWXLWWXYDGFDX-VBKFSLOCSA-N
MW422.49 g/mol
LogP3.67
Rot. Bonds6

About (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170910773) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170910773
Molecular FormulaC21H19FN6OS
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC Name(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C/c1cccn1Cc1ccccc1F)C(=O)Nc1nnc(N2CCCC2)s1
InChIInChI=1S/C21H19FN6OS/c22-18-8-2-1-6-15(18)14-28-11-5-7-17(28)12-16(13-23)19(29)24-20-25-26-21(30-20)27-9-3-4-10-27/h1-2,5-8,11-12H,3-4,9-10,14H2,(H,24,25,29)/b16-12-
InChIKeyDXWXLWWXYDGFDX-VBKFSLOCSA-N
XLogP3.67
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911237
(Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911080
(Z)-2-cyano-3-(5-methylfuran-2-yl)-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911856
3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333678
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912255
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911073
(Z)-2-cyano-3-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910988
(Z)-2-cyano-3-(furan-2-yl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911945
(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912337
(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911070
(Z)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911072
[4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 170911310

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170910773) is (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is N#C/C(=C/c1cccn1Cc1ccccc1F)C(=O)Nc1nnc(N2CCCC2)s1.
What is the InChIKey of (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is DXWXLWWXYDGFDX-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H19FN6OS/c22-18-8-2-1-6-15(18)14-28-11-5-7-17(28)12-16(13-23)19(29)24-20-25-26-21(30-20)27-9-3-4-10-27/h1-2,5-8,11-12H,3-4,9-10,14H2,(H,24,25,29)/b16-12-.
What are the key properties of (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 422.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170910773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).