1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone

C26H25ClFN3O6 — CID 118908693

About 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone

1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (PubChem CID 118908693) has the molecular formula C26H25ClFN3O6 and a molecular weight of 529.95 g/mol. Its IUPAC name is 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
• PubChem CID: 118908693
• Molecular Formula: C26H25ClFN3O6
• Molecular Weight: 529.95 g/mol
• Exact Mass: 529.14
• IUPAC Name: 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
• SMILES: O=C(CO)N1CC=C(c2ccc(-c3nc4c(F)c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)CC1
• InChI: InChI=1S/C26H25ClFN3O6/c27-16-9-17-23(21(28)26(29-17)37-19-12-36-24-18(33)11-35-25(19)24)30-22(16)15-3-1-13(2-4-15)14-5-7-31(8-6-14)20(34)10-32/h1-5,9,18-19,24-25,29,32-33H,6-8,10-12H2/t18-,19-,24-,25-/m1/s1
• InChIKey: DHDIFUSUKULPBH-PIYXRGFCSA-N
• XLogP: 2.54
• TPSA: 117.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.95
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (CID 118908693) is 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is O=C(CO)N1CC=C(c2ccc(-c3nc4c(F)c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)CC1.

What is the InChIKey of 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

The InChIKey is DHDIFUSUKULPBH-PIYXRGFCSA-N. The full InChI is InChI=1S/C26H25ClFN3O6/c27-16-9-17-23(21(28)26(29-17)37-19-12-36-24-18(33)11-35-25(19)24)30-22(16)15-3-1-13(2-4-15)14-5-7-31(8-6-14)20(34)10-32/h1-5,9,18-19,24-25,29,32-33H,6-8,10-12H2/t18-,19-,24-,25-/m1/s1.

What are the key properties of 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone has a molecular weight of 529.95 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 118908693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).