2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide

C20H17F3N6O2S — CID 87411864

About 2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide

2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide (PubChem CID 87411864) has the molecular formula C20H17F3N6O2S and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
• PubChem CID: 87411864
• Molecular Formula: C20H17F3N6O2S
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.11
• IUPAC Name: 2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)C(O)c1cncc(-c2cnc3[nH]cc(-c4csc(N)n4)c3c2C(F)(F)F)c1
• InChI: InChI=1S/C20H17F3N6O2S/c1-29(2)18(31)16(30)10-3-9(4-25-5-10)11-6-26-17-14(15(11)20(21,22)23)12(7-27-17)13-8-32-19(24)28-13/h3-8,16,30H,1-2H3,(H2,24,28)(H,26,27)
• InChIKey: KJUWOINDFOCWLP-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 121.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?

The IUPAC name of 2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide (CID 87411864) is 2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide.

What is the SMILES notation for 2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?

The canonical SMILES for 2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide is CN(C)C(=O)C(O)c1cncc(-c2cnc3[nH]cc(-c4csc(N)n4)c3c2C(F)(F)F)c1.

What is the InChIKey of 2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?

The InChIKey is KJUWOINDFOCWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2S/c1-29(2)18(31)16(30)10-3-9(4-25-5-10)11-6-26-17-14(15(11)20(21,22)23)12(7-27-17)13-8-32-19(24)28-13/h3-8,16,30H,1-2H3,(H2,24,28)(H,26,27).

What are the key properties of 2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?

2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide has a molecular weight of 462.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(2-amino-1,3-thiazol-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide is sourced from PubChem (CID 87411864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).