(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-methylpyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C22H26F4N4O3S — CID 71450023

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

(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-methylpyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 71450023) has the molecular formula C22H26F4N4O3S and a molecular weight of 502.53 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-methylpyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-methylpyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• PubChem CID: 71450023
• Molecular Formula: C22H26F4N4O3S
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.17
• IUPAC Name: (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-methylpyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• SMILES: CC1CCCN1c1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C22H26F4N4O3S/c1-13-5-4-10-30(13)20-16(7-9-19(28-20)22(24,25)26)12-27-21(31)14(2)15-6-8-18(17(23)11-15)29-34(3,32)33/h6-9,11,13-14,29H,4-5,10,12H2,1-3H3,(H,27,31)/t13?,14-/m0/s1
• InChIKey: REZZIDFNLUGTTL-KZUDCZAMSA-N
• XLogP: 4.02
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-methylpyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 71450023) is (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-methylpyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

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

The canonical SMILES for (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-methylpyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC1CCCN1c1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1.

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

The InChIKey is REZZIDFNLUGTTL-KZUDCZAMSA-N. The full InChI is InChI=1S/C22H26F4N4O3S/c1-13-5-4-10-30(13)20-16(7-9-19(28-20)22(24,25)26)12-27-21(31)14(2)15-6-8-18(17(23)11-15)29-34(3,32)33/h6-9,11,13-14,29H,4-5,10,12H2,1-3H3,(H,27,31)/t13?,14-/m0/s1.

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

(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-methylpyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 502.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(2-methylpyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 71450023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).