(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide

C23H24F2N2O4S — CID 67251204

IUPAC(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide
SMILESO=C(Nc1ccc(CO)cn1)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C23H24F2N2O4S/c24-20-10-15(11-21(20)25)9-19(23(29)27-22-8-1-14(13-28)12-26-22)16-2-4-17(5-3-16)32(30,31)18-6-7-18/h1-5,8-9,12,15,18,20-21,28H,6-7,10-11,13H2,(H,26,27,29)/b19-9+/t15?,20-,21+
InChIKeyIEPMEOQFMOKKQA-OUIBPNBTSA-N
MW462.52 g/mol
LogP3.62
Rot. Bonds7

About (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide

(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide (PubChem CID 67251204) has the molecular formula C23H24F2N2O4S and a molecular weight of 462.52 g/mol. Its IUPAC name is (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide
PubChem CID67251204
Molecular FormulaC23H24F2N2O4S
Molecular Weight462.52 g/mol
Exact Mass462.14
IUPAC Name(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide
SMILESO=C(Nc1ccc(CO)cn1)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C23H24F2N2O4S/c24-20-10-15(11-21(20)25)9-19(23(29)27-22-8-1-14(13-28)12-26-22)16-2-4-17(5-3-16)32(30,31)18-6-7-18/h1-5,8-9,12,15,18,20-21,28H,6-7,10-11,13H2,(H,26,27,29)/b19-9+/t15?,20-,21+
InChIKeyIEPMEOQFMOKKQA-OUIBPNBTSA-N
XLogP3.62
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
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 (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide (CID 67251204) is (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide is O=C(Nc1ccc(CO)cn1)/C(=C/C1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide?
The InChIKey is IEPMEOQFMOKKQA-OUIBPNBTSA-N. The full InChI is InChI=1S/C23H24F2N2O4S/c24-20-10-15(11-21(20)25)9-19(23(29)27-22-8-1-14(13-28)12-26-22)16-2-4-17(5-3-16)32(30,31)18-6-7-18/h1-5,8-9,12,15,18,20-21,28H,6-7,10-11,13H2,(H,26,27,29)/b19-9+/t15?,20-,21+.
What are the key properties of (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide?
(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide has a molecular weight of 462.52 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 67251204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).