[2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone

C31H32F4N8O2 — CID 91754541

About [2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone

[2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone (PubChem CID 91754541) has the molecular formula C31H32F4N8O2 and a molecular weight of 624.64 g/mol. Its IUPAC name is [2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone.

Molecular Properties

• Compound Name: [2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone
• PubChem CID: 91754541
• Molecular Formula: C31H32F4N8O2
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.26
• IUPAC Name: [2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone
• SMILES: O=C(c1cnc2nc(C3NNC4CC(c5cc(F)c(O)cc5CC(F)(F)F)CCC43)[nH]c2c1)c1cnc(N2CCCCC2)cn1
• InChI: InChI=1S/C31H32F4N8O2/c32-21-11-20(17(10-25(21)44)12-31(33,34)35)16-4-5-19-22(8-16)41-42-27(19)30-39-23-9-18(13-38-29(23)40-30)28(45)24-14-37-26(15-36-24)43-6-2-1-3-7-43/h9-11,13-16,19,22,27,41-42,44H,1-8,12H2,(H,38,39,40)
• InChIKey: YDHVTDUAACMCFE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 131.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone?

The IUPAC name of [2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone (CID 91754541) is [2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone.

What is the SMILES notation for [2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone?

The canonical SMILES for [2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone is O=C(c1cnc2nc(C3NNC4CC(c5cc(F)c(O)cc5CC(F)(F)F)CCC43)[nH]c2c1)c1cnc(N2CCCCC2)cn1.

What is the InChIKey of [2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone?

The InChIKey is YDHVTDUAACMCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N8O2/c32-21-11-20(17(10-25(21)44)12-31(33,34)35)16-4-5-19-22(8-16)41-42-27(19)30-39-23-9-18(13-38-29(23)40-30)28(45)24-14-37-26(15-36-24)43-6-2-1-3-7-43/h9-11,13-16,19,22,27,41-42,44H,1-8,12H2,(H,38,39,40).

What are the key properties of [2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone?

[2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone has a molecular weight of 624.64 g/mol, XLogP of 5.02, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[5-fluoro-4-hydroxy-2-(2,2,2-trifluoroethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone is sourced from PubChem (CID 91754541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).