(3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol

C27H28FN3O3 — CID 145024407

IUPAC(3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2C1CC[C@H]2Oc1cc2nc(-c3ccc(C4=CC5CCC(C4)N5)cc3)c(F)cc2[nH]1
InChIInChI=1S/C27H28FN3O3/c28-20-11-21-22(12-25(30-21)34-24-8-7-19-23(32)13-33-27(19)24)31-26(20)15-3-1-14(2-4-15)16-9-17-5-6-18(10-16)29-17/h1-4,9,11-12,17-19,23-24,27,29-30,32H,5-8,10,13H2/t17?,18?,19?,23-,24-,27+/m1/s1
InChIKeyHOZCEZVYJQVHDJ-QLCFRVGZSA-N
MW461.54 g/mol
LogP4.19
Rot. Bonds4

About (3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol

(3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol (PubChem CID 145024407) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is (3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol.

Molecular Properties

Compound Name(3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
PubChem CID145024407
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name(3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2C1CC[C@H]2Oc1cc2nc(-c3ccc(C4=CC5CCC(C4)N5)cc3)c(F)cc2[nH]1
InChIInChI=1S/C27H28FN3O3/c28-20-11-21-22(12-25(30-21)34-24-8-7-19-23(32)13-33-27(19)24)31-26(20)15-3-1-14(2-4-15)16-9-17-5-6-18(10-16)29-17/h1-4,9,11-12,17-19,23-24,27,29-30,32H,5-8,10,13H2/t17?,18?,19?,23-,24-,27+/m1/s1
InChIKeyHOZCEZVYJQVHDJ-QLCFRVGZSA-N
XLogP4.19
TPSA79.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol with MolForge

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Related Compounds

(3R,4S,6R)-6-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]oxane-3,4-diol
CID 118908657
1-[4-[2-[[(6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol
CID 145024049
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 146258045
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-(methylsulfanylamino)cyclohexyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130378330
(3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
CID 144691071
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[[oxo(diphenyl)-λ6-sulfanylidene]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 118908862
(3R,3aR,6R,6aR)-6-[[5-[4-[4-(N,S-dimethylsulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908488
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]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 130378318
(6R,6aR)-6-[[5-[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 163435288
1-[2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]piperidin-1-yl]ethanone
CID 118908842
methyl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate
CID 157353610
[2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclopropyl]-phenylmethanone
CID 118908881

Frequently Asked Questions

What is the IUPAC name of (3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol?
The IUPAC name of (3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol (CID 145024407) is (3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol.
What is the SMILES notation for (3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol?
The canonical SMILES for (3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol is O[C@@H]1CO[C@H]2C1CC[C@H]2Oc1cc2nc(-c3ccc(C4=CC5CCC(C4)N5)cc3)c(F)cc2[nH]1.
What is the InChIKey of (3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol?
The InChIKey is HOZCEZVYJQVHDJ-QLCFRVGZSA-N. The full InChI is InChI=1S/C27H28FN3O3/c28-20-11-21-22(12-25(30-21)34-24-8-7-19-23(32)13-33-27(19)24)31-26(20)15-3-1-14(2-4-15)16-9-17-5-6-18(10-16)29-17/h1-4,9,11-12,17-19,23-24,27,29-30,32H,5-8,10,13H2/t17?,18?,19?,23-,24-,27+/m1/s1.
What are the key properties of (3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol?
(3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol has a molecular weight of 461.54 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol is sourced from PubChem (CID 145024407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).