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

C26H28FN3O5 — CID 118908842

IUPAC1-[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
SMILESCC(=O)N1CCCCC1c1ccc(-c2nc3cc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2F)cc1
InChIInChI=1S/C26H28FN3O5/c1-14(31)30-9-3-2-4-20(30)15-5-7-16(8-6-15)24-17(27)10-18-19(29-24)11-23(28-18)35-22-13-34-25-21(32)12-33-26(22)25/h5-8,10-11,20-22,25-26,28,32H,2-4,9,12-13H2,1H3/t20?,21-,22-,25-,26-/m1/s1
InChIKeyRXTBADCMKGEFRJ-NGUJMDQRSA-N
MW481.52 g/mol
LogP3.35
Rot. Bonds4

About 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

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 (PubChem CID 118908842) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID118908842
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name1-[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
SMILESCC(=O)N1CCCCC1c1ccc(-c2nc3cc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2F)cc1
InChIInChI=1S/C26H28FN3O5/c1-14(31)30-9-3-2-4-20(30)15-5-7-16(8-6-15)24-17(27)10-18-19(29-24)11-23(28-18)35-22-13-34-25-21(32)12-33-26(22)25/h5-8,10-11,20-22,25-26,28,32H,2-4,9,12-13H2,1H3/t20?,21-,22-,25-,26-/m1/s1
InChIKeyRXTBADCMKGEFRJ-NGUJMDQRSA-N
XLogP3.35
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
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
(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
[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
(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
(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-[(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
2,2,2-trifluoroethyl 2-[1-[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-4-yl]acetate
CID 161438048
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-(5-methylsulfonyl-2-pyridinyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908980
(3aR,6aR)-6-[[5-[4-(4-amino-2-methylphenyl)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;methylsulfinylmethane
CID 145357586
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCCCC1c1ccc(-c2nc3cc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2F)cc1.
What is the InChIKey of 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?
The InChIKey is RXTBADCMKGEFRJ-NGUJMDQRSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-14(31)30-9-3-2-4-20(30)15-5-7-16(8-6-15)24-17(27)10-18-19(29-24)11-23(28-18)35-22-13-34-25-21(32)12-33-26(22)25/h5-8,10-11,20-22,25-26,28,32H,2-4,9,12-13H2,1H3/t20?,21-,22-,25-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.52 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118908842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).