(3R,3aR,6R,6aR)-6-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C24H20Cl2F2N2O5 — CID 118908510

IUPAC(3R,3aR,6R,6aR)-6-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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(-c3c(F)cc(C4=CCOCC4)cc3F)nc2c1Cl
InChIInChI=1S/C24H20Cl2F2N2O5/c25-12-7-15-21(19(26)24(29-15)35-17-9-34-22-16(31)8-33-23(17)22)30-20(12)18-13(27)5-11(6-14(18)28)10-1-3-32-4-2-10/h1,5-7,16-17,22-23,29,31H,2-4,8-9H2/t16-,17-,22-,23-/m1/s1
InChIKeyUSHBSCOXPATFSY-IEGYKGNPSA-N
MW525.34 g/mol
LogP4.52
Rot. Bonds4

About (3R,3aR,6R,6aR)-6-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118908510) has the molecular formula C24H20Cl2F2N2O5 and a molecular weight of 525.34 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118908510
Molecular FormulaC24H20Cl2F2N2O5
Molecular Weight525.34 g/mol
Exact Mass524.07
IUPAC Name(3R,3aR,6R,6aR)-6-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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(-c3c(F)cc(C4=CCOCC4)cc3F)nc2c1Cl
InChIInChI=1S/C24H20Cl2F2N2O5/c25-12-7-15-21(19(26)24(29-15)35-17-9-34-22-16(31)8-33-23(17)22)30-20(12)18-13(27)5-11(6-14(18)28)10-1-3-32-4-2-10/h1,5-7,16-17,22-23,29,31H,2-4,8-9H2/t16-,17-,22-,23-/m1/s1
InChIKeyUSHBSCOXPATFSY-IEGYKGNPSA-N
XLogP4.52
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.34
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,3aR,6R,6aR)-6-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118908510) is (3R,3aR,6R,6aR)-6-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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(-c3c(F)cc(C4=CCOCC4)cc3F)nc2c1Cl.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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 USHBSCOXPATFSY-IEGYKGNPSA-N. The full InChI is InChI=1S/C24H20Cl2F2N2O5/c25-12-7-15-21(19(26)24(29-15)35-17-9-34-22-16(31)8-33-23(17)22)30-20(12)18-13(27)5-11(6-14(18)28)10-1-3-32-4-2-10/h1,5-7,16-17,22-23,29,31H,2-4,8-9H2/t16-,17-,22-,23-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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 525.34 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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 118908510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).