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

C26H20ClF3N2O4 — CID 118623036

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-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-phenylphenyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118623036) has the molecular formula C26H20ClF3N2O4 and a molecular weight of 516.90 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-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: (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 118623036
• Molecular Formula: C26H20ClF3N2O4
• Molecular Weight: 516.90 g/mol
• Exact Mass: 516.11
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)nc2c1C(F)(F)F
• InChI: InChI=1S/C26H20ClF3N2O4/c27-16-10-17-22(32-21(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13)20(26(28,29)30)25(31-17)36-19-12-35-23-18(33)11-34-24(19)23/h1-10,18-19,23-24,31,33H,11-12H2/t18-,19-,23-,24-/m1/s1
• InChIKey: YOEUKRCADPNDLG-DJEYIWCMSA-N
• XLogP: 5.47
• TPSA: 76.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.90
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-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 (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118623036) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-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 (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-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 (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-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]2Oc1[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)nc2c1C(F)(F)F.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-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 YOEUKRCADPNDLG-DJEYIWCMSA-N. The full InChI is InChI=1S/C26H20ClF3N2O4/c27-16-10-17-22(32-21(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13)20(26(28,29)30)25(31-17)36-19-12-35-23-18(33)11-34-24(19)23/h1-10,18-19,23-24,31,33H,11-12H2/t18-,19-,23-,24-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-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-phenylphenyl)-3-(trifluoromethyl)-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 516.90 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-3-(trifluoromethyl)-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 118623036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).