(E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide

C22H27F2N3O4S — CID 67250666

IUPAC(E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCC(C)(O)Cn1ccc(NC(=O)/C(=C/C2CC(F)C(F)C2)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C22H27F2N3O4S/c1-22(2,29)13-27-9-8-20(26-27)25-21(28)17(10-14-11-18(23)19(24)12-14)15-4-6-16(7-5-15)32(3,30)31/h4-10,14,18-19,29H,11-13H2,1-3H3,(H,25,26,28)/b17-10+
InChIKeyQEKNOPOQSDIUCK-LICLKQGHSA-N
MW467.54 g/mol
LogP3.17
Rot. Bonds7

About (E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide

(E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 67250666) has the molecular formula C22H27F2N3O4S and a molecular weight of 467.54 g/mol. Its IUPAC name is (E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID67250666
Molecular FormulaC22H27F2N3O4S
Molecular Weight467.54 g/mol
Exact Mass467.17
IUPAC Name(E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCC(C)(O)Cn1ccc(NC(=O)/C(=C/C2CC(F)C(F)C2)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C22H27F2N3O4S/c1-22(2,29)13-27-9-8-20(26-27)25-21(28)17(10-14-11-18(23)19(24)12-14)15-4-6-16(7-5-15)32(3,30)31/h4-10,14,18-19,29H,11-13H2,1-3H3,(H,25,26,28)/b17-10+
InChIKeyQEKNOPOQSDIUCK-LICLKQGHSA-N
XLogP3.17
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]prop-2-enamide
CID 118113853
(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]prop-2-enamide
CID 67250313
(E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87189164
(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide
CID 67251225
(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
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide
CID 123514560
(E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one
CID 58328492
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide
CID 123290065
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide
CID 123677770
(2R)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(3-methylsulfonylphenyl)propanamide
CID 67190211
(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87325203
(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(5-propoxypyrazin-2-yl)prop-2-enamide
CID 66880061

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide (CID 67250666) is (E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide is CC(C)(O)Cn1ccc(NC(=O)/C(=C/C2CC(F)C(F)C2)c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of (E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is QEKNOPOQSDIUCK-LICLKQGHSA-N. The full InChI is InChI=1S/C22H27F2N3O4S/c1-22(2,29)13-27-9-8-20(26-27)25-21(28)17(10-14-11-18(23)19(24)12-14)15-4-6-16(7-5-15)32(3,30)31/h4-10,14,18-19,29H,11-13H2,1-3H3,(H,25,26,28)/b17-10+.
What are the key properties of (E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 467.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 67250666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).