2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide

C23H25F2N3O3S — CID 123514560

IUPAC2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide
SMILESCCc1cnc(NC(=O)C(=CC2C[C@@H](F)[C@@H](F)C2)c2ccc(S(=O)(=O)C3CC3)cc2)cn1
InChIInChI=1S/C23H25F2N3O3S/c1-2-16-12-27-22(13-26-16)28-23(29)19(9-14-10-20(24)21(25)11-14)15-3-5-17(6-4-15)32(30,31)18-7-8-18/h3-6,9,12-14,18,20-21H,2,7-8,10-11H2,1H3,(H,27,28,29)/t14?,20-,21+
InChIKeyQVDOXIDLXQQARW-QCWXFEJRSA-N
MW461.53 g/mol
LogP4.08
Rot. Bonds7

About 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide

2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide (PubChem CID 123514560) has the molecular formula C23H25F2N3O3S and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide
PubChem CID123514560
Molecular FormulaC23H25F2N3O3S
Molecular Weight461.53 g/mol
Exact Mass461.16
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide
SMILESCCc1cnc(NC(=O)C(=CC2C[C@@H](F)[C@@H](F)C2)c2ccc(S(=O)(=O)C3CC3)cc2)cn1
InChIInChI=1S/C23H25F2N3O3S/c1-2-16-12-27-22(13-26-16)28-23(29)19(9-14-10-20(24)21(25)11-14)15-3-5-17(6-4-15)32(30,31)18-7-8-18/h3-6,9,12-14,18,20-21H,2,7-8,10-11H2,1H3,(H,27,28,29)/t14?,20-,21+
InChIKeyQVDOXIDLXQQARW-QCWXFEJRSA-N
XLogP4.08
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.08
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

(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(5-propoxypyrazin-2-yl)prop-2-enamide
CID 66880061
(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
(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide
CID 67251225
ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate
CID 67249712
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoic acid
CID 123149041
(E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide
CID 87325581
(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)-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
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide
CID 123302367

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide (CID 123514560) is 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide is CCc1cnc(NC(=O)C(=CC2C[C@@H](F)[C@@H](F)C2)c2ccc(S(=O)(=O)C3CC3)cc2)cn1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide?
The InChIKey is QVDOXIDLXQQARW-QCWXFEJRSA-N. The full InChI is InChI=1S/C23H25F2N3O3S/c1-2-16-12-27-22(13-26-16)28-23(29)19(9-14-10-20(24)21(25)11-14)15-3-5-17(6-4-15)32(30,31)18-7-8-18/h3-6,9,12-14,18,20-21H,2,7-8,10-11H2,1H3,(H,27,28,29)/t14?,20-,21+.
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide?
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide has a molecular weight of 461.53 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide is sourced from PubChem (CID 123514560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).