N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C25H18F2N6O3S — CID 44586643

About N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 44586643) has the molecular formula C25H18F2N6O3S and a molecular weight of 520.52 g/mol. Its IUPAC name is N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 44586643
• Molecular Formula: C25H18F2N6O3S
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.11
• IUPAC Name: N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• SMILES: Nc1nc(-c2c[nH]c3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)cs1
• InChI: InChI=1S/C25H18F2N6O3S/c26-14-3-1-13(2-4-14)9-21(34)33-25(35)31-15-5-6-19(17(27)10-15)36-20-7-8-29-23-22(20)16(11-30-23)18-12-37-24(28)32-18/h1-8,10-12H,9H2,(H2,28,32)(H,29,30)(H2,31,33,34,35)
• InChIKey: QTUXEMICRORAEI-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 135.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 44586643) is N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is Nc1nc(-c2c[nH]c3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)cs1.

What is the InChIKey of N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is QTUXEMICRORAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O3S/c26-14-3-1-13(2-4-14)9-21(34)33-25(35)31-15-5-6-19(17(27)10-15)36-20-7-8-29-23-22(20)16(11-30-23)18-12-37-24(28)32-18/h1-8,10-12H,9H2,(H2,28,32)(H,29,30)(H2,31,33,34,35).

What are the key properties of N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 520.52 g/mol, XLogP of 5.23, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[3-(2-amino-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 44586643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).