(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C23H22F4N4O3S — CID 24995984

About (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 24995984) has the molecular formula C23H22F4N4O3S and a molecular weight of 510.51 g/mol. Its IUPAC name is (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 24995984
• Molecular Formula: C23H22F4N4O3S
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.13
• IUPAC Name: (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• SMILES: C#Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2N2CCCC2)cc(F)c1NS(C)(=O)=O
• InChI: InChI=1S/C23H22F4N4O3S/c1-3-16-12-15(13-18(24)21(16)30-35(2,33)34)14-28-20(32)9-7-17-6-8-19(23(25,26)27)29-22(17)31-10-4-5-11-31/h1,6-9,12-13,30H,4-5,10-11,14H2,2H3,(H,28,32)/b9-7+
• InChIKey: BPLDPBYMSOHPTB-VQHVLOKHSA-N
• XLogP: 3.52
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
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 (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 24995984) is (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is C#Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2N2CCCC2)cc(F)c1NS(C)(=O)=O.

What is the InChIKey of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The InChIKey is BPLDPBYMSOHPTB-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H22F4N4O3S/c1-3-16-12-15(13-18(24)21(16)30-35(2,33)34)14-28-20(32)9-7-17-6-8-19(23(25,26)27)29-22(17)31-10-4-5-11-31/h1,6-9,12-13,30H,4-5,10-11,14H2,2H3,(H,28,32)/b9-7+.

What are the key properties of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 510.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 24995984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).