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

C28H21F4N5O3 — CID 130423504

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

2-[3-fluoro-4-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 130423504) has the molecular formula C28H21F4N5O3 and a molecular weight of 551.50 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
• PubChem CID: 130423504
• Molecular Formula: C28H21F4N5O3
• Molecular Weight: 551.50 g/mol
• Exact Mass: 551.16
• IUPAC Name: 2-[3-fluoro-4-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
• SMILES: COc1ccc(-c2cc3cc(-c4ccc(CC(=O)Nc5cnc(OC)c(C(F)(F)F)c5)cc4F)cnc3[nH]2)cn1
• InChI: InChI=1S/C28H21F4N5O3/c1-39-25-6-4-16(12-33-25)23-10-17-9-18(13-34-26(17)37-23)20-5-3-15(7-22(20)29)8-24(38)36-19-11-21(28(30,31)32)27(40-2)35-14-19/h3-7,9-14H,8H2,1-2H3,(H,34,37)(H,36,38)
• InChIKey: QKRJNWYKPXNCJZ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-fluoro-4-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 130423504) is 2-[3-fluoro-4-[2-(6-methoxy-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-[3-fluoro-4-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The canonical SMILES for 2-[3-fluoro-4-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is COc1ccc(-c2cc3cc(-c4ccc(CC(=O)Nc5cnc(OC)c(C(F)(F)F)c5)cc4F)cnc3[nH]2)cn1.

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

The InChIKey is QKRJNWYKPXNCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N5O3/c1-39-25-6-4-16(12-33-25)23-10-17-9-18(13-34-26(17)37-23)20-5-3-15(7-22(20)29)8-24(38)36-19-11-21(28(30,31)32)27(40-2)35-14-19/h3-7,9-14H,8H2,1-2H3,(H,34,37)(H,36,38).

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

2-[3-fluoro-4-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 551.50 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 130423504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).