2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane

C44H42F4N10O6 — CID 145270675

About 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane

2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane (PubChem CID 145270675) has the molecular formula C44H42F4N10O6 and a molecular weight of 882.88 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane
• PubChem CID: 145270675
• Molecular Formula: C44H42F4N10O6
• Molecular Weight: 882.88 g/mol
• Exact Mass: 882.32
• IUPAC Name: 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane
• SMILES: CC.O=C1NCc2nc(-c3c(F)cccc3F)cc(-n3ccc(C(=O)N4CCOCC4)n3)c21.O=C1NCc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCOCC4CO)n3)c21
• InChI: InChI=1S/C21H17F2N5O3.C21H19F2N5O3.C2H6/c22-12-2-1-3-13(23)18(12)15-10-17(19-16(25-15)11-24-20(19)29)28-5-4-14(26-28)21(30)27-6-8-31-9-7-27;22-13-2-1-3-14(23)19(13)15-8-17(20-16(25-15)9-24-21(20)30)28-5-4-18(26-28)27-6-7-31-11-12(27)10-29;1-2/h1-5,10H,6-9,11H2,(H,24,29);1-5,8,12,29H,6-7,9-11H2,(H,24,30);1-2H3
• InChIKey: PBHWOXCWCIDILQ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 181.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.88
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane?

The IUPAC name of 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane (CID 145270675) is 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)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-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane?

The canonical SMILES for 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane is CC.O=C1NCc2nc(-c3c(F)cccc3F)cc(-n3ccc(C(=O)N4CCOCC4)n3)c21.O=C1NCc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCOCC4CO)n3)c21.

What is the InChIKey of 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane?

The InChIKey is PBHWOXCWCIDILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3.C21H19F2N5O3.C2H6/c22-12-2-1-3-13(23)18(12)15-10-17(19-16(25-15)11-24-20(19)29)28-5-4-14(26-28)21(30)27-6-8-31-9-7-27;22-13-2-1-3-14(23)19(13)15-8-17(20-16(25-15)9-24-21(20)30)28-5-4-18(26-28)27-6-7-31-11-12(27)10-29;1-2/h1-5,10H,6-9,11H2,(H,24,29);1-5,8,12,29H,6-7,9-11H2,(H,24,30);1-2H3.

What are the key properties of 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane?

2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane has a molecular weight of 882.88 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[3-(morpholine-4-carbonyl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;ethane is sourced from PubChem (CID 145270675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).