2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide

C21H21F2N3O3S — CID 123677770

IUPAC2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide
SMILESO=C(Nc1cnccn1)C(=CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C21H21F2N3O3S/c22-18-10-13(11-19(18)23)9-17(21(27)26-20-12-24-7-8-25-20)14-1-3-15(4-2-14)30(28,29)16-5-6-16/h1-4,7-9,12-13,16,18-19H,5-6,10-11H2,(H,25,26,27)/t13?,18-,19+
InChIKeyGPUWRXZWIVSZJV-IOZLHOSZSA-N
MW433.48 g/mol
LogP3.52
Rot. Bonds6

About 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide

2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide (PubChem CID 123677770) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide
PubChem CID123677770
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide
SMILESO=C(Nc1cnccn1)C(=CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C21H21F2N3O3S/c22-18-10-13(11-19(18)23)9-17(21(27)26-20-12-24-7-8-25-20)14-1-3-15(4-2-14)30(28,29)16-5-6-16/h1-4,7-9,12-13,16,18-19H,5-6,10-11H2,(H,25,26,27)/t13?,18-,19+
InChIKeyGPUWRXZWIVSZJV-IOZLHOSZSA-N
XLogP3.52
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide (CID 123677770) is 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide is O=C(Nc1cnccn1)C(=CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide?
The InChIKey is GPUWRXZWIVSZJV-IOZLHOSZSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c22-18-10-13(11-19(18)23)9-17(21(27)26-20-12-24-7-8-25-20)14-1-3-15(4-2-14)30(28,29)16-5-6-16/h1-4,7-9,12-13,16,18-19H,5-6,10-11H2,(H,25,26,27)/t13?,18-,19+.
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide?
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide has a molecular weight of 433.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide is sourced from PubChem (CID 123677770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).