(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C29H28FN3O5S — CID 118908864

IUPAC(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO=S1(=Nc2ccc(-c3ccc(-c4nc5cc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4F)cc3)cc2)CCCC1
InChIInChI=1S/C29H28FN3O5S/c30-21-13-22-23(14-26(31-22)38-25-16-37-28-24(34)15-36-29(25)28)32-27(21)19-5-3-17(4-6-19)18-7-9-20(10-8-18)33-39(35)11-1-2-12-39/h3-10,13-14,24-25,28-29,31,34H,1-2,11-12,15-16H2/t24-,25-,28-,29-/m1/s1
InChIKeyAHWBHKJDRRTZCK-WPUBFDFZSA-N
MW549.62 g/mol
LogP4.84
Rot. Bonds5

About (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-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-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118908864) has the molecular formula C29H28FN3O5S and a molecular weight of 549.62 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-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-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118908864
Molecular FormulaC29H28FN3O5S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO=S1(=Nc2ccc(-c3ccc(-c4nc5cc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4F)cc3)cc2)CCCC1
InChIInChI=1S/C29H28FN3O5S/c30-21-13-22-23(14-26(31-22)38-25-16-37-28-24(34)15-36-29(25)28)32-27(21)19-5-3-17(4-6-19)18-7-9-20(10-8-18)33-39(35)11-1-2-12-39/h3-10,13-14,24-25,28-29,31,34H,1-2,11-12,15-16H2/t24-,25-,28-,29-/m1/s1
InChIKeyAHWBHKJDRRTZCK-WPUBFDFZSA-N
XLogP4.84
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-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-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-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-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118908864) is (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-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-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-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-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O=S1(=Nc2ccc(-c3ccc(-c4nc5cc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4F)cc3)cc2)CCCC1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-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 AHWBHKJDRRTZCK-WPUBFDFZSA-N. The full InChI is InChI=1S/C29H28FN3O5S/c30-21-13-22-23(14-26(31-22)38-25-16-37-28-24(34)15-36-29(25)28)32-27(21)19-5-3-17(4-6-19)18-7-9-20(10-8-18)33-39(35)11-1-2-12-39/h3-10,13-14,24-25,28-29,31,34H,1-2,11-12,15-16H2/t24-,25-,28-,29-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-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-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-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 549.62 g/mol, XLogP of 4.84, 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-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-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 118908864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).