(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-(2-hydroxy-2-methylpropyl)-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

C27H29ClN6O5 — CID 90067163

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-(2-hydroxy-2-methylpropyl)-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
SMILESCC(C)(O)CN1Cc2cn(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)nc2C1
InChIInChI=1S/C27H29ClN6O5/c1-27(2,36)13-33-8-15-9-34(32-19(15)10-33)16-5-3-14(4-6-16)22-17(28)7-18-25(30-22)31-26(29-18)39-21-12-38-23-20(35)11-37-24(21)23/h3-7,9,20-21,23-24,35-36H,8,10-13H2,1-2H3,(H,29,30,31)/t20-,21-,23-,24-/m1/s1
InChIKeyWYZODACLVVPILD-LUGTWXOSSA-N
MW553.02 g/mol
LogP2.46
Rot. Bonds6

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-(2-hydroxy-2-methylpropyl)-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-5-[4-[5-(2-hydroxy-2-methylpropyl)-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 90067163) has the molecular formula C27H29ClN6O5 and a molecular weight of 553.02 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-(2-hydroxy-2-methylpropyl)-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-5-[4-[5-(2-hydroxy-2-methylpropyl)-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 CID90067163
Molecular FormulaC27H29ClN6O5
Molecular Weight553.02 g/mol
Exact Mass552.19
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-(2-hydroxy-2-methylpropyl)-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
SMILESCC(C)(O)CN1Cc2cn(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)nc2C1
InChIInChI=1S/C27H29ClN6O5/c1-27(2,36)13-33-8-15-9-34(32-19(15)10-33)16-5-3-14(4-6-16)22-17(28)7-18-25(30-22)31-26(29-18)39-21-12-38-23-20(35)11-37-24(21)23/h3-7,9,20-21,23-24,35-36H,8,10-13H2,1-2H3,(H,29,30,31)/t20-,21-,23-,24-/m1/s1
InChIKeyWYZODACLVVPILD-LUGTWXOSSA-N
XLogP2.46
TPSA130.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.02
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-(2-hydroxy-2-methylpropyl)-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-5-[4-[5-(2-hydroxy-2-methylpropyl)-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-5-[4-[5-(2-hydroxy-2-methylpropyl)-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 90067163) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-(2-hydroxy-2-methylpropyl)-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-5-[4-[5-(2-hydroxy-2-methylpropyl)-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-5-[4-[5-(2-hydroxy-2-methylpropyl)-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 CC(C)(O)CN1Cc2cn(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)nc2C1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-(2-hydroxy-2-methylpropyl)-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 WYZODACLVVPILD-LUGTWXOSSA-N. The full InChI is InChI=1S/C27H29ClN6O5/c1-27(2,36)13-33-8-15-9-34(32-19(15)10-33)16-5-3-14(4-6-16)22-17(28)7-18-25(30-22)31-26(29-18)39-21-12-38-23-20(35)11-37-24(21)23/h3-7,9,20-21,23-24,35-36H,8,10-13H2,1-2H3,(H,29,30,31)/t20-,21-,23-,24-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-(2-hydroxy-2-methylpropyl)-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-5-[4-[5-(2-hydroxy-2-methylpropyl)-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 553.02 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-(2-hydroxy-2-methylpropyl)-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 90067163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).