(3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid

C21H18F4N6O4S — CID 118278651

About (3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid

(3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid (PubChem CID 118278651) has the molecular formula C21H18F4N6O4S and a molecular weight of 526.47 g/mol. Its IUPAC name is (3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid
• PubChem CID: 118278651
• Molecular Formula: C21H18F4N6O4S
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.10
• IUPAC Name: (3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid
• SMILES: Cc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(F)c(O[C@@H]2CCN(C(=O)O)C2)c1
• InChI: InChI=1S/C21H18F4N6O4S/c1-10-17(19(36-30-10)29-16-8-26-15(7-27-16)21(23,24)25)18(32)28-11-2-3-13(22)14(6-11)35-12-4-5-31(9-12)20(33)34/h2-3,6-8,12H,4-5,9H2,1H3,(H,27,29)(H,28,32)(H,33,34)/t12-/m1/s1
• InChIKey: FHHXOGURLVIARM-GFCCVEGCSA-N
• XLogP: 4.53
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid (CID 118278651) is (3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid is Cc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(F)c(O[C@@H]2CCN(C(=O)O)C2)c1.

What is the InChIKey of (3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid?

The InChIKey is FHHXOGURLVIARM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18F4N6O4S/c1-10-17(19(36-30-10)29-16-8-26-15(7-27-16)21(23,24)25)18(32)28-11-2-3-13(22)14(6-11)35-12-4-5-31(9-12)20(33)34/h2-3,6-8,12H,4-5,9H2,1H3,(H,27,29)(H,28,32)(H,33,34)/t12-/m1/s1.

What are the key properties of (3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid?

(3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 526.47 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-fluoro-5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118278651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).