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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone

C27H28FN3O7 — CID 118908652

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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (PubChem CID 118908652) has the molecular formula C27H28FN3O7 and a molecular weight of 525.53 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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
• PubChem CID: 118908652
• Molecular Formula: C27H28FN3O7
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.19
• 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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
• SMILES: COc1cc(C2=CCN(C(=O)CO)CC2)ccc1-c1nc2cc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1F
• InChI: InChI=1S/C27H28FN3O7/c1-35-21-8-15(14-4-6-31(7-5-14)24(34)11-32)2-3-16(21)25-17(28)9-18-19(30-25)10-23(29-18)38-22-13-37-26-20(33)12-36-27(22)26/h2-4,8-10,20,22,26-27,29,32-33H,5-7,11-13H2,1H3/t20-,22-,26-,27-/m1/s1
• InChIKey: OHGWASGBGOHROB-SXRLTGKGSA-N
• XLogP: 1.89
• TPSA: 126.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (CID 118908652) 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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is COc1cc(C2=CCN(C(=O)CO)CC2)ccc1-c1nc2cc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1F.

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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

The InChIKey is OHGWASGBGOHROB-SXRLTGKGSA-N. The full InChI is InChI=1S/C27H28FN3O7/c1-35-21-8-15(14-4-6-31(7-5-14)24(34)11-32)2-3-16(21)25-17(28)9-18-19(30-25)10-23(29-18)38-22-13-37-26-20(33)12-36-27(22)26/h2-4,8-10,20,22,26-27,29,32-33H,5-7,11-13H2,1H3/t20-,22-,26-,27-/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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone has a molecular weight of 525.53 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 118908652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).