2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C23H23F4N5O3S — CID 71503662

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 71503662) has the molecular formula C23H23F4N5O3S and a molecular weight of 525.53 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• PubChem CID: 71503662
• Molecular Formula: C23H23F4N5O3S
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.15
• IUPAC Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)nc1NCc1ccncc1)c1ccc(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C23H23F4N5O3S/c1-14(16-3-5-19(18(24)11-16)32-36(2,34)35)22(33)30-13-17-4-6-20(23(25,26)27)31-21(17)29-12-15-7-9-28-10-8-15/h3-11,14,32H,12-13H2,1-2H3,(H,29,31)(H,30,33)
• InChIKey: LRCDYJALRPPECL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 71503662) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1NCc1ccncc1)c1ccc(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The InChIKey is LRCDYJALRPPECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O3S/c1-14(16-3-5-19(18(24)11-16)32-36(2,34)35)22(33)30-13-17-4-6-20(23(25,26)27)31-21(17)29-12-15-7-9-28-10-8-15/h3-11,14,32H,12-13H2,1-2H3,(H,29,31)(H,30,33).

What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 525.53 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 71503662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).