2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide

C23H28F4N4O4S — CID 151819137

About 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide

2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide (PubChem CID 151819137) has the molecular formula C23H28F4N4O4S and a molecular weight of 532.56 g/mol. Its IUPAC name is 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide
• PubChem CID: 151819137
• Molecular Formula: C23H28F4N4O4S
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.18
• IUPAC Name: 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide
• SMILES: C=C(C(=O)NC(C)c1cc(F)c(NS(C)(=O)=O)c(OC)c1)c1ccc(C(F)(F)F)nc1NCCCC
• InChI: InChI=1S/C23H28F4N4O4S/c1-6-7-10-28-21-16(8-9-19(30-21)23(25,26)27)13(2)22(32)29-14(3)15-11-17(24)20(18(12-15)35-4)31-36(5,33)34/h8-9,11-12,14,31H,2,6-7,10H2,1,3-5H3,(H,28,30)(H,29,32)
• InChIKey: SCGIMDZITBTHPQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide?

The IUPAC name of 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide (CID 151819137) is 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide.

What is the SMILES notation for 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide?

The canonical SMILES for 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide is C=C(C(=O)NC(C)c1cc(F)c(NS(C)(=O)=O)c(OC)c1)c1ccc(C(F)(F)F)nc1NCCCC.

What is the InChIKey of 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide?

The InChIKey is SCGIMDZITBTHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N4O4S/c1-6-7-10-28-21-16(8-9-19(30-21)23(25,26)27)13(2)22(32)29-14(3)15-11-17(24)20(18(12-15)35-4)31-36(5,33)34/h8-9,11-12,14,31H,2,6-7,10H2,1,3-5H3,(H,28,30)(H,29,32).

What are the key properties of 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide?

2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide has a molecular weight of 532.56 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)-5-methoxyphenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 151819137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).