2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane

C53H59F4N11O3 — CID 145270797

About 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane

2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane (PubChem CID 145270797) has the molecular formula C53H59F4N11O3 and a molecular weight of 974.12 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane
• PubChem CID: 145270797
• Molecular Formula: C53H59F4N11O3
• Molecular Weight: 974.12 g/mol
• Exact Mass: 973.47
• IUPAC Name: 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane
• SMILES: CC.CN1CCC2(CC1)CCN(c1ccn(-c3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)n1)CC2.O=C1NCc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCC5(CCOCC5)CC4)n3)c21
• InChI: InChI=1S/C26H28F2N6O.C25H25F2N5O2.C2H6/c1-32-11-6-26(7-12-32)8-13-33(14-9-26)22-5-10-34(31-22)21-15-19(23-17(27)3-2-4-18(23)28)30-20-16-29-25(35)24(20)21;26-16-2-1-3-17(27)22(16)18-14-20(23-19(29-18)15-28-24(23)33)32-9-4-21(30-32)31-10-5-25(6-11-31)7-12-34-13-8-25;1-2/h2-5,10,15H,6-9,11-14,16H2,1H3,(H,29,35);1-4,9,14H,5-8,10-13,15H2,(H,28,33);1-2H3
• InChIKey: ZORQLIAZPYYVJP-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 138.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.12
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane?

The IUPAC name of 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane (CID 145270797) is 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane.

What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane?

The canonical SMILES for 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane is CC.CN1CCC2(CC1)CCN(c1ccn(-c3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)n1)CC2.O=C1NCc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCC5(CCOCC5)CC4)n3)c21.

What is the InChIKey of 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane?

The InChIKey is ZORQLIAZPYYVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O.C25H25F2N5O2.C2H6/c1-32-11-6-26(7-12-32)8-13-33(14-9-26)22-5-10-34(31-22)21-15-19(23-17(27)3-2-4-18(23)28)30-20-16-29-25(35)24(20)21;26-16-2-1-3-17(27)22(16)18-14-20(23-19(29-18)15-28-24(23)33)32-9-4-21(30-32)31-10-5-25(6-11-31)7-12-34-13-8-25;1-2/h2-5,10,15H,6-9,11-14,16H2,1H3,(H,29,35);1-4,9,14H,5-8,10-13,15H2,(H,28,33);1-2H3.

What are the key properties of 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane?

2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane has a molecular weight of 974.12 g/mol, XLogP of 8.65, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane is sourced from PubChem (CID 145270797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).