1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone

C26H30F2N8O2 — CID 168772275

About 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone

1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone (PubChem CID 168772275) has the molecular formula C26H30F2N8O2 and a molecular weight of 524.58 g/mol. Its IUPAC name is 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
• PubChem CID: 168772275
• Molecular Formula: C26H30F2N8O2
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.25
• IUPAC Name: 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
• SMILES: COc1nc(NC2CCC3(CC2)CN(C(C)=O)C3)nc2[nH]cc(-c3cnc4nc(C)n(CC(F)F)c4c3)c12
• InChI: InChI=1S/C26H30F2N8O2/c1-14-31-22-19(36(14)11-20(27)28)8-16(9-29-22)18-10-30-23-21(18)24(38-3)34-25(33-23)32-17-4-6-26(7-5-17)12-35(13-26)15(2)37/h8-10,17,20H,4-7,11-13H2,1-3H3,(H2,30,32,33,34)
• InChIKey: OFCJAJYSUMLFCC-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?

The IUPAC name of 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone (CID 168772275) is 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone.

What is the SMILES notation for 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?

The canonical SMILES for 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone is COc1nc(NC2CCC3(CC2)CN(C(C)=O)C3)nc2[nH]cc(-c3cnc4nc(C)n(CC(F)F)c4c3)c12.

What is the InChIKey of 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?

The InChIKey is OFCJAJYSUMLFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N8O2/c1-14-31-22-19(36(14)11-20(27)28)8-16(9-29-22)18-10-30-23-21(18)24(38-3)34-25(33-23)32-17-4-6-26(7-5-17)12-35(13-26)15(2)37/h8-10,17,20H,4-7,11-13H2,1-3H3,(H2,30,32,33,34).

What are the key properties of 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?

1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone has a molecular weight of 524.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone is sourced from PubChem (CID 168772275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).