(2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C26H27F3N6O3S — CID 168872870

About (2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

(2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 168872870) has the molecular formula C26H27F3N6O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is (2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 168872870
• Molecular Formula: C26H27F3N6O3S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.18
• IUPAC Name: (2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• SMILES: Cc1nc(NC(=O)N2C[C@H](NC(=O)c3ccccc3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
• InChI: InChI=1S/C26H27F3N6O3S/c1-14-20(16-9-10-31-19(11-16)25(2,3)26(27,28)29)39-23(32-14)34-24(38)35-13-17(12-18(35)21(30)36)33-22(37)15-7-5-4-6-8-15/h4-11,17-18H,12-13H2,1-3H3,(H2,30,36)(H,33,37)(H,32,34,38)/t17-,18+/m1/s1
• InChIKey: KNQPYHAJABLMQB-MSOLQXFVSA-N
• XLogP: 4.24
• TPSA: 130.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 168872870) is (2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2C[C@H](NC(=O)c3ccccc3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1.

What is the InChIKey of (2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is KNQPYHAJABLMQB-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H27F3N6O3S/c1-14-20(16-9-10-31-19(11-16)25(2,3)26(27,28)29)39-23(32-14)34-24(38)35-13-17(12-18(35)21(30)36)33-22(37)15-7-5-4-6-8-15/h4-11,17-18H,12-13H2,1-3H3,(H2,30,36)(H,33,37)(H,32,34,38)/t17-,18+/m1/s1.

What are the key properties of (2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

(2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 560.60 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 168872870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).