methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate

C26H25FN4O6 — CID 118908856

About methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate

methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate (PubChem CID 118908856) has the molecular formula C26H25FN4O6 and a molecular weight of 508.51 g/mol. Its IUPAC name is methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate
• PubChem CID: 118908856
• Molecular Formula: C26H25FN4O6
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.18
• IUPAC Name: methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate
• SMILES: COC(=O)NC1=CNC(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)C=C1
• InChI: InChI=1S/C26H25FN4O6/c1-34-26(33)29-15-6-7-17(28-10-15)13-2-4-14(5-3-13)23-16(27)8-18-19(31-23)9-22(30-18)37-21-12-36-24-20(32)11-35-25(21)24/h2-10,17,20-21,24-25,28,30,32H,11-12H2,1H3,(H,29,33)/t17?,20-,21-,24-,25-/m1/s1
• InChIKey: HPHCYKMFRWUZPR-MGDKATHNSA-N
• XLogP: 2.67
• TPSA: 126.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate?

The IUPAC name of methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate (CID 118908856) is methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate.

What is the SMILES notation for methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate?

The canonical SMILES for methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate is COC(=O)NC1=CNC(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)C=C1.

What is the InChIKey of methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate?

The InChIKey is HPHCYKMFRWUZPR-MGDKATHNSA-N. The full InChI is InChI=1S/C26H25FN4O6/c1-34-26(33)29-15-6-7-17(28-10-15)13-2-4-14(5-3-13)23-16(27)8-18-19(31-23)9-22(30-18)37-21-12-36-24-20(32)11-35-25(21)24/h2-10,17,20-21,24-25,28,30,32H,11-12H2,1H3,(H,29,33)/t17?,20-,21-,24-,25-/m1/s1.

What are the key properties of methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate?

methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate has a molecular weight of 508.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[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]-1,2-dihydropyridin-5-yl]carbamate is sourced from PubChem (CID 118908856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).