(3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C28H25ClN2O4 — CID 166813337

About (3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 166813337) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is (3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: (3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 166813337
• Molecular Formula: C28H25ClN2O4
• Molecular Weight: 488.97 g/mol
• Exact Mass: 488.15
• IUPAC Name: (3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: OC1CO[C@@H]2C(Oc3[nH]c4cc(Cl)c(-c5ccc(-c6ccccc6)cc5)nc4c3C3CC3)CO[C@H]12
• InChI: InChI=1S/C28H25ClN2O4/c29-19-12-20-25(31-24(19)18-10-6-16(7-11-18)15-4-2-1-3-5-15)23(17-8-9-17)28(30-20)35-22-14-34-26-21(32)13-33-27(22)26/h1-7,10-12,17,21-22,26-27,30,32H,8-9,13-14H2/t21?,22?,26-,27-/m1/s1
• InChIKey: CHRXSLUQJVNYNG-NLWWKBGLSA-N
• XLogP: 5.33
• TPSA: 76.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.97
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of (3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 166813337) is (3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for (3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for (3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is OC1CO[C@@H]2C(Oc3[nH]c4cc(Cl)c(-c5ccc(-c6ccccc6)cc5)nc4c3C3CC3)CO[C@H]12.

What is the InChIKey of (3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is CHRXSLUQJVNYNG-NLWWKBGLSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c29-19-12-20-25(31-24(19)18-10-6-16(7-11-18)15-4-2-1-3-5-15)23(17-8-9-17)28(30-20)35-22-14-34-26-21(32)13-33-27(22)26/h1-7,10-12,17,21-22,26-27,30,32H,8-9,13-14H2/t21?,22?,26-,27-/m1/s1.

What are the key properties of (3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 488.97 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 166813337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).