[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite

C29H24F2N2O5S — CID 145024270

IUPAC[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite
SMILESO=C(c1ccccc1)C1CC1c1ccc(-c2nc3cc(O[C@@H]4COC5[C@H](O)CO[C@@H]54)n(SF)c3cc2F)cc1
InChIInChI=1S/C29H24F2N2O5S/c30-20-11-22-21(12-25(33(22)39-31)38-24-14-37-28-23(34)13-36-29(24)28)32-26(20)16-8-6-15(7-9-16)18-10-19(18)27(35)17-4-2-1-3-5-17/h1-9,11-12,18-19,23-24,28-29,34H,10,13-14H2/t18?,19?,23-,24-,28?,29-/m1/s1
InChIKeyIDODLCXXXFXRRK-FIAOBKHVSA-N
MW550.58 g/mol
LogP5.12
Rot. Bonds7

About [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite

[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite (PubChem CID 145024270) has the molecular formula C29H24F2N2O5S and a molecular weight of 550.58 g/mol. Its IUPAC name is [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite
PubChem CID145024270
Molecular FormulaC29H24F2N2O5S
Molecular Weight550.58 g/mol
Exact Mass550.14
IUPAC Name[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite
SMILESO=C(c1ccccc1)C1CC1c1ccc(-c2nc3cc(O[C@@H]4COC5[C@H](O)CO[C@@H]54)n(SF)c3cc2F)cc1
InChIInChI=1S/C29H24F2N2O5S/c30-20-11-22-21(12-25(33(22)39-31)38-24-14-37-28-23(34)13-36-29(24)28)32-26(20)16-8-6-15(7-9-16)18-10-19(18)27(35)17-4-2-1-3-5-17/h1-9,11-12,18-19,23-24,28-29,34H,10,13-14H2/t18?,19?,23-,24-,28?,29-/m1/s1
InChIKeyIDODLCXXXFXRRK-FIAOBKHVSA-N
XLogP5.12
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite?
The IUPAC name of [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite (CID 145024270) is [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite.
What is the SMILES notation for [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite?
The canonical SMILES for [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite is O=C(c1ccccc1)C1CC1c1ccc(-c2nc3cc(O[C@@H]4COC5[C@H](O)CO[C@@H]54)n(SF)c3cc2F)cc1.
What is the InChIKey of [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite?
The InChIKey is IDODLCXXXFXRRK-FIAOBKHVSA-N. The full InChI is InChI=1S/C29H24F2N2O5S/c30-20-11-22-21(12-25(33(22)39-31)38-24-14-37-28-23(34)13-36-29(24)28)32-26(20)16-8-6-15(7-9-16)18-10-19(18)27(35)17-4-2-1-3-5-17/h1-9,11-12,18-19,23-24,28-29,34H,10,13-14H2/t18?,19?,23-,24-,28?,29-/m1/s1.
What are the key properties of [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite?
[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite has a molecular weight of 550.58 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(2-benzoylcyclopropyl)phenyl]-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite is sourced from PubChem (CID 145024270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).