(E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile

C23H20F3N3O2S — CID 142674730

IUPAC(E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESCc1c(/C=C(\C#N)S(=O)(=O)c2ccccn2)cc(C(C)C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O2S/c1-15(2)21-13-17(12-18(14-27)32(30,31)22-10-6-7-11-28-22)16(3)29(21)20-9-5-4-8-19(20)23(24,25)26/h4-13,15H,1-3H3/b18-12+
InChIKeyLOYHRMIQSKBSKR-LDADJPATSA-N
MW459.49 g/mol
LogP5.66
Rot. Bonds5

About (E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile

(E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile (PubChem CID 142674730) has the molecular formula C23H20F3N3O2S and a molecular weight of 459.49 g/mol. Its IUPAC name is (E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile
PubChem CID142674730
Molecular FormulaC23H20F3N3O2S
Molecular Weight459.49 g/mol
Exact Mass459.12
IUPAC Name(E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESCc1c(/C=C(\C#N)S(=O)(=O)c2ccccn2)cc(C(C)C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O2S/c1-15(2)21-13-17(12-18(14-27)32(30,31)22-10-6-7-11-28-22)16(3)29(21)20-9-5-4-8-19(20)23(24,25)26/h4-13,15H,1-3H3/b18-12+
InChIKeyLOYHRMIQSKBSKR-LDADJPATSA-N
XLogP5.66
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile (CID 142674730) is (E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile is Cc1c(/C=C(\C#N)S(=O)(=O)c2ccccn2)cc(C(C)C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of (E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The InChIKey is LOYHRMIQSKBSKR-LDADJPATSA-N. The full InChI is InChI=1S/C23H20F3N3O2S/c1-15(2)21-13-17(12-18(14-27)32(30,31)22-10-6-7-11-28-22)16(3)29(21)20-9-5-4-8-19(20)23(24,25)26/h4-13,15H,1-3H3/b18-12+.
What are the key properties of (E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
(E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile has a molecular weight of 459.49 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 142674730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).