2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide

C29H24F4N6O3 — CID 166877167

About 2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide

2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 166877167) has the molecular formula C29H24F4N6O3 and a molecular weight of 580.54 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
• PubChem CID: 166877167
• Molecular Formula: C29H24F4N6O3
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.18
• IUPAC Name: 2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
• SMILES: COc1ncc(NC(=O)Cc2ccc(-c3cnc4[nH]c(-c5ccc(NCCO)nc5)cc4c3)cc2F)cc1C(F)(F)F
• InChI: InChI=1S/C29H24F4N6O3/c1-42-28-22(29(31,32)33)12-21(15-37-28)38-26(41)11-17-3-2-16(9-23(17)30)20-8-19-10-24(39-27(19)36-14-20)18-4-5-25(35-13-18)34-6-7-40/h2-5,8-10,12-15,40H,6-7,11H2,1H3,(H,34,35)(H,36,39)(H,38,41)
• InChIKey: WCELTVGWMSEUHR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 125.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The IUPAC name of 2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 166877167) is 2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The canonical SMILES for 2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is COc1ncc(NC(=O)Cc2ccc(-c3cnc4[nH]c(-c5ccc(NCCO)nc5)cc4c3)cc2F)cc1C(F)(F)F.

What is the InChIKey of 2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The InChIKey is WCELTVGWMSEUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O3/c1-42-28-22(29(31,32)33)12-21(15-37-28)38-26(41)11-17-3-2-16(9-23(17)30)20-8-19-10-24(39-27(19)36-14-20)18-4-5-25(35-13-18)34-6-7-40/h2-5,8-10,12-15,40H,6-7,11H2,1H3,(H,34,35)(H,36,39)(H,38,41).

What are the key properties of 2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 580.54 g/mol, XLogP of 5.44, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 166877167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).