(3R,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C28H26ClF3N6O4 — CID 90041452

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESC=CCc1c(Cl)c(-c2ccc(-n3cc4c(n3)CN(CC(F)(F)F)C4)cc2)nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c12
InChIInChI=1S/C28H26ClF3N6O4/c1-2-3-17-21(29)22(33-26-23(17)34-27(35-26)42-20-12-41-24-19(39)11-40-25(20)24)14-4-6-16(7-5-14)38-9-15-8-37(10-18(15)36-38)13-28(30,31)32/h2,4-7,9,19-20,24-25,39H,1,3,8,10-13H2,(H,33,34,35)/t19-,20-,24-,25-/m1/s1
InChIKeyVSZFBURAVDCUPF-GQUJEBGOSA-N
MW603.00 g/mol
LogP3.98
Rot. Bonds7

About (3R,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]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 90041452) has the molecular formula C28H26ClF3N6O4 and a molecular weight of 603.00 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]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,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID90041452
Molecular FormulaC28H26ClF3N6O4
Molecular Weight603.00 g/mol
Exact Mass602.17
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESC=CCc1c(Cl)c(-c2ccc(-n3cc4c(n3)CN(CC(F)(F)F)C4)cc2)nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c12
InChIInChI=1S/C28H26ClF3N6O4/c1-2-3-17-21(29)22(33-26-23(17)34-27(35-26)42-20-12-41-24-19(39)11-40-25(20)24)14-4-6-16(7-5-14)38-9-15-8-37(10-18(15)36-38)13-28(30,31)32/h2,4-7,9,19-20,24-25,39H,1,3,8,10-13H2,(H,33,34,35)/t19-,20-,24-,25-/m1/s1
InChIKeyVSZFBURAVDCUPF-GQUJEBGOSA-N
XLogP3.98
TPSA110.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.00
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]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,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 90041452) is (3R,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]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,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]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,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is C=CCc1c(Cl)c(-c2ccc(-n3cc4c(n3)CN(CC(F)(F)F)C4)cc2)nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c12.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]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 VSZFBURAVDCUPF-GQUJEBGOSA-N. The full InChI is InChI=1S/C28H26ClF3N6O4/c1-2-3-17-21(29)22(33-26-23(17)34-27(35-26)42-20-12-41-24-19(39)11-40-25(20)24)14-4-6-16(7-5-14)38-9-15-8-37(10-18(15)36-38)13-28(30,31)32/h2,4-7,9,19-20,24-25,39H,1,3,8,10-13H2,(H,33,34,35)/t19-,20-,24-,25-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]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 603.00 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-7-prop-2-enyl-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]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 90041452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).