(3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C33H32ClFN6O5 — CID 138508871

About (3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 138508871) has the molecular formula C33H32ClFN6O5 and a molecular weight of 647.11 g/mol. Its IUPAC name is (3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: (3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 138508871
• Molecular Formula: C33H32ClFN6O5
• Molecular Weight: 647.11 g/mol
• Exact Mass: 646.21
• IUPAC Name: (3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: CC(C)(O)Cn1cc2c(n1)CN(c1ccc(-c3ccc(-c4nc5nc(O[C@@H]6COC7[C@H](O)CO[C@@H]76)[nH]c5cc4Cl)cc3)cc1F)C2
• InChI: InChI=1S/C33H32ClFN6O5/c1-33(2,43)16-41-12-20-11-40(13-24(20)39-41)25-8-7-19(9-22(25)35)17-3-5-18(6-4-17)28-21(34)10-23-31(37-28)38-32(36-23)46-27-15-45-29-26(42)14-44-30(27)29/h3-10,12,26-27,29-30,42-43H,11,13-16H2,1-2H3,(H,36,37,38)/t26-,27-,29?,30-/m1/s1
• InChIKey: CMXMXLSXBCJVHB-MUUKBMIXSA-N
• XLogP: 4.48
• TPSA: 130.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.11
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of (3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 138508871) is (3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for (3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for (3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CC(C)(O)Cn1cc2c(n1)CN(c1ccc(-c3ccc(-c4nc5nc(O[C@@H]6COC7[C@H](O)CO[C@@H]76)[nH]c5cc4Cl)cc3)cc1F)C2.

What is the InChIKey of (3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is CMXMXLSXBCJVHB-MUUKBMIXSA-N. The full InChI is InChI=1S/C33H32ClFN6O5/c1-33(2,43)16-41-12-20-11-40(13-24(20)39-41)25-8-7-19(9-22(25)35)17-3-5-18(6-4-17)28-21(34)10-23-31(37-28)38-32(36-23)46-27-15-45-29-26(42)14-44-30(27)29/h3-10,12,26-27,29-30,42-43H,11,13-16H2,1-2H3,(H,36,37,38)/t26-,27-,29?,30-/m1/s1.

What are the key properties of (3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 647.11 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,6aR)-6-[[6-chloro-5-[4-[3-fluoro-4-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 138508871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).