2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C23H22F4N4O3S — CID 89455687

About 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 89455687) has the molecular formula C23H22F4N4O3S and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• PubChem CID: 89455687
• Molecular Formula: C23H22F4N4O3S
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.13
• IUPAC Name: 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccccn1)c1ccc(C(N)S(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C23H22F4N4O3S/c1-13(14-6-8-16(17(24)11-14)21(28)35(2,33)34)22(32)30-12-15-7-9-19(23(25,26)27)31-20(15)18-5-3-4-10-29-18/h3-11,13,21H,12,28H2,1-2H3,(H,30,32)
• InChIKey: VMFZOHOPHXRBQQ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 115.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 89455687) is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

What is the SMILES notation for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The canonical SMILES for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccccn1)c1ccc(C(N)S(C)(=O)=O)c(F)c1.

What is the InChIKey of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The InChIKey is VMFZOHOPHXRBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O3S/c1-13(14-6-8-16(17(24)11-14)21(28)35(2,33)34)22(32)30-12-15-7-9-19(23(25,26)27)31-20(15)18-5-3-4-10-29-18/h3-11,13,21H,12,28H2,1-2H3,(H,30,32).

What are the key properties of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 510.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 89455687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).