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

C23H24F4N4O3S — CID 59598267

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

N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide (PubChem CID 59598267) has the molecular formula C23H24F4N4O3S and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide
• PubChem CID: 59598267
• Molecular Formula: C23H24F4N4O3S
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.15
• IUPAC Name: N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide
• SMILES: C#Cc1cc(CNC(=O)CCc2ccc(C(F)(F)F)nc2N2CCCC2)cc(F)c1NS(C)(=O)=O
• InChI: InChI=1S/C23H24F4N4O3S/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/h1,6,8,12-13,30H,4-5,7,9-11,14H2,2H3,(H,28,32)
• InChIKey: YKPHZEHFOJFIRR-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide?

The IUPAC name of N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide (CID 59598267) is N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide.

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

The canonical SMILES for N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide is C#Cc1cc(CNC(=O)CCc2ccc(C(F)(F)F)nc2N2CCCC2)cc(F)c1NS(C)(=O)=O.

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

The InChIKey is YKPHZEHFOJFIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O3S/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/h1,6,8,12-13,30H,4-5,7,9-11,14H2,2H3,(H,28,32).

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

N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide has a molecular weight of 512.53 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 59598267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).