(3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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

C25H20ClFN2O4 — CID 90435170

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)nc2c1F
InChIInChI=1S/C25H20ClFN2O4/c26-16-10-17-22(20(27)25(28-17)33-19-12-32-23-18(30)11-31-24(19)23)29-21(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,18-19,23-24,28,30H,11-12H2/t18-,19-,23-,24-/m1/s1
InChIKeyPKSQIQSBKWHIBY-DJEYIWCMSA-N
MW466.90 g/mol
LogP4.60
Rot. Bonds4

About (3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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

(3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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 90435170) has the molecular formula C25H20ClFN2O4 and a molecular weight of 466.90 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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(3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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 CID90435170
Molecular FormulaC25H20ClFN2O4
Molecular Weight466.90 g/mol
Exact Mass466.11
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)nc2c1F
InChIInChI=1S/C25H20ClFN2O4/c26-16-10-17-22(20(27)25(28-17)33-19-12-32-23-18(30)11-31-24(19)23)29-21(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,18-19,23-24,28,30H,11-12H2/t18-,19-,23-,24-/m1/s1
InChIKeyPKSQIQSBKWHIBY-DJEYIWCMSA-N
XLogP4.60
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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 (3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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 90435170) is (3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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 (3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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 (3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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 O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)nc2c1F.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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 PKSQIQSBKWHIBY-DJEYIWCMSA-N. The full InChI is InChI=1S/C25H20ClFN2O4/c26-16-10-17-22(20(27)25(28-17)33-19-12-32-23-18(30)11-31-24(19)23)29-21(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,18-19,23-24,28,30H,11-12H2/t18-,19-,23-,24-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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?
(3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-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 466.90 g/mol, XLogP of 4.60, 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-3-fluoro-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 90435170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).