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

C24H22F2N2O5 — CID 118243541

IUPAC(3R,3aR,6R,6aR)-6-[[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]2Oc1cc2nc(-c3c(F)cc(C4=CCOCC4)cc3F)ccc2[nH]1
InChIInChI=1S/C24H22F2N2O5/c25-14-7-13(12-3-5-30-6-4-12)8-15(26)22(14)17-2-1-16-18(27-17)9-21(28-16)33-20-11-32-23-19(29)10-31-24(20)23/h1-3,7-9,19-20,23-24,28-29H,4-6,10-11H2/t19-,20-,23-,24-/m1/s1
InChIKeyQIFGQNMDUDGQJY-FAYOUJPWSA-N
MW456.45 g/mol
LogP3.22
Rot. Bonds4

About (3R,3aR,6R,6aR)-6-[[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-[[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 118243541) has the molecular formula C24H22F2N2O5 and a molecular weight of 456.45 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[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-[[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 CID118243541
Molecular FormulaC24H22F2N2O5
Molecular Weight456.45 g/mol
Exact Mass456.15
IUPAC Name(3R,3aR,6R,6aR)-6-[[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]2Oc1cc2nc(-c3c(F)cc(C4=CCOCC4)cc3F)ccc2[nH]1
InChIInChI=1S/C24H22F2N2O5/c25-14-7-13(12-3-5-30-6-4-12)8-15(26)22(14)17-2-1-16-18(27-17)9-21(28-16)33-20-11-32-23-19(29)10-31-24(20)23/h1-3,7-9,19-20,23-24,28-29H,4-6,10-11H2/t19-,20-,23-,24-/m1/s1
InChIKeyQIFGQNMDUDGQJY-FAYOUJPWSA-N
XLogP3.22
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,3aR,6R,6aR)-6-[[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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[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-[[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 118243541) is (3R,3aR,6R,6aR)-6-[[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-[[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-[[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]2Oc1cc2nc(-c3c(F)cc(C4=CCOCC4)cc3F)ccc2[nH]1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[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 QIFGQNMDUDGQJY-FAYOUJPWSA-N. The full InChI is InChI=1S/C24H22F2N2O5/c25-14-7-13(12-3-5-30-6-4-12)8-15(26)22(14)17-2-1-16-18(27-17)9-21(28-16)33-20-11-32-23-19(29)10-31-24(20)23/h1-3,7-9,19-20,23-24,28-29H,4-6,10-11H2/t19-,20-,23-,24-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[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-[[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 456.45 g/mol, XLogP of 3.22, 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-[[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 118243541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).