(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C24H24ClFN4O6 — CID 130391357

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 130391357) has the molecular formula C24H24ClFN4O6 and a molecular weight of 518.93 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 130391357
• Molecular Formula: C24H24ClFN4O6
• Molecular Weight: 518.93 g/mol
• Exact Mass: 518.14
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: COC/C=C/c1cc(F)c2c(c1)OC[C@@H]2Nc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl
• InChI: InChI=1S/C24H24ClFN4O6/c1-32-4-2-3-11-5-13(26)19-15(8-33-17(19)6-11)27-22-12(25)7-14-23(29-22)30-24(28-14)36-18-10-35-20-16(31)9-34-21(18)20/h2-3,5-7,15-16,18,20-21,31H,4,8-10H2,1H3,(H2,27,28,29,30)/b3-2+/t15-,16+,18+,20+,21+/m0/s1
• InChIKey: FBEASEHZDNPJFT-HILPOGHRSA-N
• XLogP: 2.86
• TPSA: 119.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.93
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 130391357) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is COC/C=C/c1cc(F)c2c(c1)OC[C@@H]2Nc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is FBEASEHZDNPJFT-HILPOGHRSA-N. The full InChI is InChI=1S/C24H24ClFN4O6/c1-32-4-2-3-11-5-13(26)19-15(8-33-17(19)6-11)27-22-12(25)7-14-23(29-22)30-24(28-14)36-18-10-35-20-16(31)9-34-21(18)20/h2-3,5-7,15-16,18,20-21,31H,4,8-10H2,1H3,(H2,27,28,29,30)/b3-2+/t15-,16+,18+,20+,21+/m0/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 518.93 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 130391357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).