[5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone

C32H30FN9O2 — CID 137239865

About [5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone

[5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (PubChem CID 137239865) has the molecular formula C32H30FN9O2 and a molecular weight of 591.65 g/mol. Its IUPAC name is [5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: [5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
• PubChem CID: 137239865
• Molecular Formula: C32H30FN9O2
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.25
• IUPAC Name: [5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
• SMILES: CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C(=O)c3cnc(N5C=C6CNC[C@@H]6C5)cn3)CC4)n[nH]c2c1
• InChI: InChI=1S/C32H30FN9O2/c1-2-17-8-28(43)23(33)9-22(17)18-3-4-21-25(7-18)39-40-30(21)31-37-24-5-6-41(16-27(24)38-31)32(44)26-12-36-29(13-35-26)42-14-19-10-34-11-20(19)15-42/h3-4,7-9,12-14,20,34,43H,2,5-6,10-11,15-16H2,1H3,(H,37,38)(H,39,40)/t20-/m1/s1
• InChIKey: KHOQDBBINKIJDF-HXUWFJFHSA-N
• XLogP: 3.94
• TPSA: 138.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?

The IUPAC name of [5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (CID 137239865) is [5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.

What is the SMILES notation for [5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?

The canonical SMILES for [5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C(=O)c3cnc(N5C=C6CNC[C@@H]6C5)cn3)CC4)n[nH]c2c1.

What is the InChIKey of [5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?

The InChIKey is KHOQDBBINKIJDF-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H30FN9O2/c1-2-17-8-28(43)23(33)9-22(17)18-3-4-21-25(7-18)39-40-30(21)31-37-24-5-6-41(16-27(24)38-31)32(44)26-12-36-29(13-35-26)42-14-19-10-34-11-20(19)15-42/h3-4,7-9,12-14,20,34,43H,2,5-6,10-11,15-16H2,1H3,(H,37,38)(H,39,40)/t20-/m1/s1.

What are the key properties of [5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?

[5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 591.65 g/mol, XLogP of 3.94, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 137239865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).