2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

C23H24F4N4O3S — CID 154485011

About 2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 154485011) has the molecular formula C23H24F4N4O3S and a molecular weight of 512.53 g/mol. Its IUPAC name is 2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
• PubChem CID: 154485011
• Molecular Formula: C23H24F4N4O3S
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.15
• IUPAC Name: 2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
• SMILES: C#Cc1cc(CNC(=O)C(=C)c2ccc(C(F)(F)F)nc2NC(C)CC)cc(F)c1NS(C)(=O)=O
• InChI: InChI=1S/C23H24F4N4O3S/c1-6-13(3)29-21-17(8-9-19(30-21)23(25,26)27)14(4)22(32)28-12-15-10-16(7-2)20(18(24)11-15)31-35(5,33)34/h2,8-11,13,31H,4,6,12H2,1,3,5H3,(H,28,32)(H,29,30)
• InChIKey: YBNRMHRXHVNFJV-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 154485011) is 2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

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

The canonical SMILES for 2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is C#Cc1cc(CNC(=O)C(=C)c2ccc(C(F)(F)F)nc2NC(C)CC)cc(F)c1NS(C)(=O)=O.

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

The InChIKey is YBNRMHRXHVNFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O3S/c1-6-13(3)29-21-17(8-9-19(30-21)23(25,26)27)14(4)22(32)28-12-15-10-16(7-2)20(18(24)11-15)31-35(5,33)34/h2,8-11,13,31H,4,6,12H2,1,3,5H3,(H,28,32)(H,29,30).

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

2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 512.53 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 154485011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).