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

C28H31FN2O6 — CID 157353610

About 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

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 (PubChem CID 157353610) has the molecular formula C28H31FN2O6 and a molecular weight of 510.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157353610
• Molecular Formula: C28H31FN2O6
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.22
• IUPAC Name: 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
• SMILES: COC(=O)CC1CCC(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)CC1
• InChI: InChI=1S/C28H31FN2O6/c1-34-25(33)10-15-2-4-16(5-3-15)17-6-8-18(9-7-17)26-19(29)11-20-21(31-26)12-24(30-20)37-23-14-36-27-22(32)13-35-28(23)27/h6-9,11-12,15-16,22-23,27-28,30,32H,2-5,10,13-14H2,1H3/t15?,16?,22-,23-,27-,28-/m1/s1
• InChIKey: PKICNQNMDMWEAS-REZMUOIDSA-N
• XLogP: 4.11
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)CC1CCC(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)CC1.

What is the InChIKey of 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?

The InChIKey is PKICNQNMDMWEAS-REZMUOIDSA-N. The full InChI is InChI=1S/C28H31FN2O6/c1-34-25(33)10-15-2-4-16(5-3-15)17-6-8-18(9-7-17)26-19(29)11-20-21(31-26)12-24(30-20)37-23-14-36-27-22(32)13-35-28(23)27/h6-9,11-12,15-16,22-23,27-28,30,32H,2-5,10,13-14H2,1H3/t15?,16?,22-,23-,27-,28-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 510.56 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157353610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).