6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol

C29H26ClF3N6O4 — CID 123828713

About 6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol

6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol (PubChem CID 123828713) has the molecular formula C29H26ClF3N6O4 and a molecular weight of 615.01 g/mol. Its IUPAC name is 6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: 6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol
• PubChem CID: 123828713
• Molecular Formula: C29H26ClF3N6O4
• Molecular Weight: 615.01 g/mol
• Exact Mass: 614.17
• IUPAC Name: 6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol
• SMILES: C=CC=CC12OCC(O)C1OCC2Oc1nc2nc(-c3ccc(N4Cc5cn(CC(F)(F)F)nc5C4)cc3)c(Cl)cc2[nH]1
• InChI: InChI=1S/C29H26ClF3N6O4/c1-2-3-8-28-23(14-41-25(28)22(40)13-42-28)43-27-34-20-9-19(30)24(35-26(20)36-27)16-4-6-18(7-5-16)38-10-17-11-39(15-29(31,32)33)37-21(17)12-38/h2-9,11,22-23,25,40H,1,10,12-15H2,(H,34,35,36)
• InChIKey: QWAHEZHPWRQRMZ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 110.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.01
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol?

The IUPAC name of 6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol (CID 123828713) is 6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol.

What is the SMILES notation for 6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol?

The canonical SMILES for 6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol is C=CC=CC12OCC(O)C1OCC2Oc1nc2nc(-c3ccc(N4Cc5cn(CC(F)(F)F)nc5C4)cc3)c(Cl)cc2[nH]1.

What is the InChIKey of 6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol?

The InChIKey is QWAHEZHPWRQRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N6O4/c1-2-3-8-28-23(14-41-25(28)22(40)13-42-28)43-27-34-20-9-19(30)24(35-26(20)36-27)16-4-6-18(7-5-16)38-10-17-11-39(15-29(31,32)33)37-21(17)12-38/h2-9,11,22-23,25,40H,1,10,12-15H2,(H,34,35,36).

What are the key properties of 6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol?

6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol has a molecular weight of 615.01 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-buta-1,3-dienyl-6-[[6-chloro-5-[4-[2-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-ol is sourced from PubChem (CID 123828713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).