(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide

C21H23F2N3O3S — CID 67251225

IUPAC(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1ccc(/C(=C\C2C[C@@H](F)[C@@H](F)C2)C(=O)Nc2cnc(C)cn2)cc1
InChIInChI=1S/C21H23F2N3O3S/c1-3-30(28,29)16-6-4-15(5-7-16)17(8-14-9-18(22)19(23)10-14)21(27)26-20-12-24-13(2)11-25-20/h4-8,11-12,14,18-19H,3,9-10H2,1-2H3,(H,25,26,27)/b17-8+/t14?,18-,19+
InChIKeyWDGULELCFQPAMK-IZAFWIQRSA-N
MW435.50 g/mol
LogP3.69
Rot. Bonds6

About (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide

(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide (PubChem CID 67251225) has the molecular formula C21H23F2N3O3S and a molecular weight of 435.50 g/mol. Its IUPAC name is (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide
PubChem CID67251225
Molecular FormulaC21H23F2N3O3S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1ccc(/C(=C\C2C[C@@H](F)[C@@H](F)C2)C(=O)Nc2cnc(C)cn2)cc1
InChIInChI=1S/C21H23F2N3O3S/c1-3-30(28,29)16-6-4-15(5-7-16)17(8-14-9-18(22)19(23)10-14)21(27)26-20-12-24-13(2)11-25-20/h4-8,11-12,14,18-19H,3,9-10H2,1-2H3,(H,25,26,27)/b17-8+/t14?,18-,19+
InChIKeyWDGULELCFQPAMK-IZAFWIQRSA-N
XLogP3.69
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide
CID 123514560
(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(5-propoxypyrazin-2-yl)prop-2-enamide
CID 66880061
3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid
CID 123265292
(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide
CID 66880429
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide
CID 123677770
(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]prop-2-enamide
CID 67252439
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide
CID 123290065
3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 123572673
(E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 67250666
ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate
CID 67249712
(E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87189164
(E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87324939

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide (CID 67251225) is (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide is CCS(=O)(=O)c1ccc(/C(=C\C2C[C@@H](F)[C@@H](F)C2)C(=O)Nc2cnc(C)cn2)cc1.
What is the InChIKey of (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide?
The InChIKey is WDGULELCFQPAMK-IZAFWIQRSA-N. The full InChI is InChI=1S/C21H23F2N3O3S/c1-3-30(28,29)16-6-4-15(5-7-16)17(8-14-9-18(22)19(23)10-14)21(27)26-20-12-24-13(2)11-25-20/h4-8,11-12,14,18-19H,3,9-10H2,1-2H3,(H,25,26,27)/b17-8+/t14?,18-,19+.
What are the key properties of (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide?
(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide has a molecular weight of 435.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide is sourced from PubChem (CID 67251225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).