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

C27H22ClF3N2O5 — CID 118623067

IUPAC(3R,3aR,6R,6aR)-6-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c(C(F)(F)F)c2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc21
InChIInChI=1S/C27H22ClF3N2O5/c28-17-10-18-23(32-22(17)16-8-6-15(7-9-16)14-4-2-1-3-5-14)21(27(29,30)31)26(33(18)13-34)38-20-12-37-24-19(35)11-36-25(20)24/h1-10,19-20,24-25,34-35H,11-13H2/t19-,20-,24-,25-/m1/s1
InChIKeyHZOZPTPOIUAXLQ-GQUJEBGOSA-N
MW546.93 g/mol
LogP4.90
Rot. Bonds5

About (3R,3aR,6R,6aR)-6-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)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-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118623067) has the molecular formula C27H22ClF3N2O5 and a molecular weight of 546.93 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)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-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118623067
Molecular FormulaC27H22ClF3N2O5
Molecular Weight546.93 g/mol
Exact Mass546.12
IUPAC Name(3R,3aR,6R,6aR)-6-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c(C(F)(F)F)c2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc21
InChIInChI=1S/C27H22ClF3N2O5/c28-17-10-18-23(32-22(17)16-8-6-15(7-9-16)14-4-2-1-3-5-14)21(27(29,30)31)26(33(18)13-34)38-20-12-37-24-19(35)11-36-25(20)24/h1-10,19-20,24-25,34-35H,11-13H2/t19-,20-,24-,25-/m1/s1
InChIKeyHZOZPTPOIUAXLQ-GQUJEBGOSA-N
XLogP4.90
TPSA85.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.93
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6R,6aR)-6-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)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-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)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-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118623067) is (3R,3aR,6R,6aR)-6-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)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-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)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-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is OCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c(C(F)(F)F)c2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc21.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is HZOZPTPOIUAXLQ-GQUJEBGOSA-N. The full InChI is InChI=1S/C27H22ClF3N2O5/c28-17-10-18-23(32-22(17)16-8-6-15(7-9-16)14-4-2-1-3-5-14)21(27(29,30)31)26(33(18)13-34)38-20-12-37-24-19(35)11-36-25(20)24/h1-10,19-20,24-25,34-35H,11-13H2/t19-,20-,24-,25-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)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-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)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 546.93 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)-3-(trifluoromethyl)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 118623067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).