(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-piperidin-4-ylethynyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C25H25ClN4O4 — CID 86684750

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-piperidin-4-ylethynyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(C#CC4CCNCC4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C25H25ClN4O4/c26-17-11-18-24(30-25(28-18)34-20-13-33-22-19(31)12-32-23(20)22)29-21(17)16-5-3-14(4-6-16)1-2-15-7-9-27-10-8-15/h3-6,11,15,19-20,22-23,27,31H,7-10,12-13H2,(H,28,29,30)/t19-,20-,22-,23-/m1/s1
InChIKeyPXEKPNBKUBKJEA-OHUMZHCVSA-N
MW480.95 g/mol
LogP2.54
Rot. Bonds3

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-piperidin-4-ylethynyl)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-(2-piperidin-4-ylethynyl)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 86684750) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-piperidin-4-ylethynyl)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-(2-piperidin-4-ylethynyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID86684750
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-piperidin-4-ylethynyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(C#CC4CCNCC4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C25H25ClN4O4/c26-17-11-18-24(30-25(28-18)34-20-13-33-22-19(31)12-32-23(20)22)29-21(17)16-5-3-14(4-6-16)1-2-15-7-9-27-10-8-15/h3-6,11,15,19-20,22-23,27,31H,7-10,12-13H2,(H,28,29,30)/t19-,20-,22-,23-/m1/s1
InChIKeyPXEKPNBKUBKJEA-OHUMZHCVSA-N
XLogP2.54
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-piperidin-4-ylethynyl)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-(2-piperidin-4-ylethynyl)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-(2-piperidin-4-ylethynyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 86684750) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-piperidin-4-ylethynyl)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-(2-piperidin-4-ylethynyl)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-(2-piperidin-4-ylethynyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(C#CC4CCNCC4)cc3)c(Cl)cc2[nH]1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-piperidin-4-ylethynyl)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 PXEKPNBKUBKJEA-OHUMZHCVSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c26-17-11-18-24(30-25(28-18)34-20-13-33-22-19(31)12-32-23(20)22)29-21(17)16-5-3-14(4-6-16)1-2-15-7-9-27-10-8-15/h3-6,11,15,19-20,22-23,27,31H,7-10,12-13H2,(H,28,29,30)/t19-,20-,22-,23-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-piperidin-4-ylethynyl)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-(2-piperidin-4-ylethynyl)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 480.95 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-piperidin-4-ylethynyl)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 86684750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).