3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C24H25F3N4O4 — CID 142566479

About 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 142566479) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 142566479
• Molecular Formula: C24H25F3N4O4
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.18
• IUPAC Name: 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COC(C)(C)COc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1OC(F)F)C(=O)NCC2
• InChI: InChI=1S/C24H25F3N4O4/c1-24(2,33-3)12-34-17-11-28-9-7-13(17)19-20(18-15(30-19)8-10-29-22(18)32)31-16-6-4-5-14(25)21(16)35-23(26)27/h4-7,9,11,23,30-31H,8,10,12H2,1-3H3,(H,29,32)
• InChIKey: IKPGPXXMSRTDMT-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 97.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 142566479) is 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COC(C)(C)COc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1OC(F)F)C(=O)NCC2.

What is the InChIKey of 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is IKPGPXXMSRTDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-24(2,33-3)12-34-17-11-28-9-7-13(17)19-20(18-15(30-19)8-10-29-22(18)32)31-16-6-4-5-14(25)21(16)35-23(26)27/h4-7,9,11,23,30-31H,8,10,12H2,1-3H3,(H,29,32).

What are the key properties of 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 490.48 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 142566479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).