(3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one

C31H26F4N4O4S — CID 153214259

About (3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one

(3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one (PubChem CID 153214259) has the molecular formula C31H26F4N4O4S and a molecular weight of 626.63 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one.

Molecular Properties

• Compound Name: (3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one
• PubChem CID: 153214259
• Molecular Formula: C31H26F4N4O4S
• Molecular Weight: 626.63 g/mol
• Exact Mass: 626.16
• IUPAC Name: (3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one
• SMILES: C[C@@H](C(=O)Cc1ccc(-c2ccc3nc(Nc4ccc(S(C)(=O)=O)cc4OCC(F)(F)F)nn3c2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C31H26F4N4O4S/c1-19(21-7-10-24(32)11-8-21)27(40)15-20-3-5-22(6-4-20)23-9-14-29-37-30(38-39(29)17-23)36-26-13-12-25(44(2,41)42)16-28(26)43-18-31(33,34)35/h3-14,16-17,19H,15,18H2,1-2H3,(H,36,38)/t19-/m1/s1
• InChIKey: WMJXULUNKKDITM-LJQANCHMSA-N
• XLogP: 6.54
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.63
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one?

The IUPAC name of (3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one (CID 153214259) is (3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one.

What is the SMILES notation for (3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one?

The canonical SMILES for (3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one is C[C@@H](C(=O)Cc1ccc(-c2ccc3nc(Nc4ccc(S(C)(=O)=O)cc4OCC(F)(F)F)nn3c2)cc1)c1ccc(F)cc1.

What is the InChIKey of (3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one?

The InChIKey is WMJXULUNKKDITM-LJQANCHMSA-N. The full InChI is InChI=1S/C31H26F4N4O4S/c1-19(21-7-10-24(32)11-8-21)27(40)15-20-3-5-22(6-4-20)23-9-14-29-37-30(38-39(29)17-23)36-26-13-12-25(44(2,41)42)16-28(26)43-18-31(33,34)35/h3-14,16-17,19H,15,18H2,1-2H3,(H,36,38)/t19-/m1/s1.

What are the key properties of (3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one?

(3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one has a molecular weight of 626.63 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-fluorophenyl)-1-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butan-2-one is sourced from PubChem (CID 153214259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).