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

C27H19F2N5O3 — CID 21081469

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

2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide (PubChem CID 21081469) has the molecular formula C27H19F2N5O3 and a molecular weight of 499.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide
• PubChem CID: 21081469
• Molecular Formula: C27H19F2N5O3
• Molecular Weight: 499.48 g/mol
• Exact Mass: 499.15
• IUPAC Name: 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide
• SMILES: O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(-c4cccnc4)cc23)c(F)c1
• InChI: InChI=1S/C27H19F2N5O3/c28-18-5-3-16(4-6-18)12-25(35)34-27(36)32-19-7-8-24(21(29)13-19)37-23-9-11-31-26-20(23)14-22(33-26)17-2-1-10-30-15-17/h1-11,13-15H,12H2,(H,31,33)(H2,32,34,35,36)
• InChIKey: VVILWTFRDKYFFA-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.48
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide (CID 21081469) is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide is O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(-c4cccnc4)cc23)c(F)c1.

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

The InChIKey is VVILWTFRDKYFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N5O3/c28-18-5-3-16(4-6-18)12-25(35)34-27(36)32-19-7-8-24(21(29)13-19)37-23-9-11-31-26-20(23)14-22(33-26)17-2-1-10-30-15-17/h1-11,13-15H,12H2,(H,31,33)(H2,32,34,35,36).

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

2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide has a molecular weight of 499.48 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]carbamoyl]acetamide is sourced from PubChem (CID 21081469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).