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

C21H22F2N2O4S — CID 118006735

IUPAC(E)-3-(3,4-difluorocyclopentyl)-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CC(F)C(F)C2)C(=O)Nc2ccc(CO)cn2)cc1
InChIInChI=1S/C21H22F2N2O4S/c1-30(28,29)16-5-3-15(4-6-16)17(8-14-9-18(22)19(23)10-14)21(27)25-20-7-2-13(12-26)11-24-20/h2-8,11,14,18-19,26H,9-10,12H2,1H3,(H,24,25,27)/b17-8+
InChIKeyGJVSHKWJXTYQME-CAOOACKPSA-N
MW436.48 g/mol
LogP3.09
Rot. Bonds6

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

(E)-3-(3,4-difluorocyclopentyl)-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 118006735) has the molecular formula C21H22F2N2O4S and a molecular weight of 436.48 g/mol. Its IUPAC name is (E)-3-(3,4-difluorocyclopentyl)-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-difluorocyclopentyl)-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID118006735
Molecular FormulaC21H22F2N2O4S
Molecular Weight436.48 g/mol
Exact Mass436.13
IUPAC Name(E)-3-(3,4-difluorocyclopentyl)-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CC(F)C(F)C2)C(=O)Nc2ccc(CO)cn2)cc1
InChIInChI=1S/C21H22F2N2O4S/c1-30(28,29)16-5-3-15(4-6-16)17(8-14-9-18(22)19(23)10-14)21(27)25-20-7-2-13(12-26)11-24-20/h2-8,11,14,18-19,26H,9-10,12H2,1H3,(H,24,25,27)/b17-8+
InChIKeyGJVSHKWJXTYQME-CAOOACKPSA-N
XLogP3.09
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.09
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)-3-(3,4-difluorocyclopentyl)-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-difluorocyclopentyl)-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-methylsulfonylphenyl)prop-2-enamide (CID 118006735) is (E)-3-(3,4-difluorocyclopentyl)-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-difluorocyclopentyl)-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-difluorocyclopentyl)-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-methylsulfonylphenyl)prop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\C2CC(F)C(F)C2)C(=O)Nc2ccc(CO)cn2)cc1.
What is the InChIKey of (E)-3-(3,4-difluorocyclopentyl)-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is GJVSHKWJXTYQME-CAOOACKPSA-N. The full InChI is InChI=1S/C21H22F2N2O4S/c1-30(28,29)16-5-3-15(4-6-16)17(8-14-9-18(22)19(23)10-14)21(27)25-20-7-2-13(12-26)11-24-20/h2-8,11,14,18-19,26H,9-10,12H2,1H3,(H,24,25,27)/b17-8+.
What are the key properties of (E)-3-(3,4-difluorocyclopentyl)-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-3-(3,4-difluorocyclopentyl)-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 436.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorocyclopentyl)-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 118006735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).