(E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

About (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 24992512) has the molecular formula C23H24F4N4O4S and a molecular weight of 528.53 g/mol. Its IUPAC name is (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID	24992512
Molecular Formula	C23H24F4N4O4S
Molecular Weight	528.53 g/mol
Exact Mass	528.15
IUPAC Name	(E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILES	CC(C)CCOc1nc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(C#N)c1
InChI	InChI=1S/C23H24F4N4O4S/c1-14(2)8-9-35-22-16(4-6-19(30-22)23(25,26)27)5-7-20(32)29-13-15-10-17(12-28)21(18(24)11-15)31-36(3,33)34/h4-7,10-11,14,31H,8-9,13H2,1-3H3,(H,29,32)/b7-5+
InChIKey	HYCBZBVDYPZMMH-FNORWQNLSA-N
XLogP	4.24
TPSA	121.18 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 24992512) is (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CC(C)CCOc1nc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(C#N)c1.

What is the InChIKey of (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The InChIKey is HYCBZBVDYPZMMH-FNORWQNLSA-N. The full InChI is InChI=1S/C23H24F4N4O4S/c1-14(2)8-9-35-22-16(4-6-19(30-22)23(25,26)27)5-7-20(32)29-13-15-10-17(12-28)21(18(24)11-15)31-36(3,33)34/h4-7,10-11,14,31H,8-9,13H2,1-3H3,(H,29,32)/b7-5+.

What are the key properties of (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

(E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 528.53 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 24992512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).