(3R,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C25H25ClFN3O6 — CID 145390066

About (3R,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 145390066) has the molecular formula C25H25ClFN3O6 and a molecular weight of 517.94 g/mol. Its IUPAC name is (3R,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-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,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 145390066
• Molecular Formula: C25H25ClFN3O6
• Molecular Weight: 517.94 g/mol
• Exact Mass: 517.14
• IUPAC Name: (3R,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-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)CCC2Oc1nc2nc(O[C@@H]3COC4C3OC[C@H]4O)[nH]c2cc1Cl
• InChI: InChI=1S/C25H25ClFN3O6/c1-32-6-2-3-12-7-13-4-5-18(20(13)15(27)8-12)35-24-14(26)9-16-23(29-24)30-25(28-16)36-19-11-34-21-17(31)10-33-22(19)21/h2-3,7-9,17-19,21-22,31H,4-6,10-11H2,1H3,(H,28,29,30)/b3-2+/t17-,18?,19-,21?,22?/m1/s1
• InChIKey: ZIZPCQQFZQXVOO-YUANLYHLSA-N
• XLogP: 3.38
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.94
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-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,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 145390066) is (3R,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-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,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-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,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-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)CCC2Oc1nc2nc(O[C@@H]3COC4C3OC[C@H]4O)[nH]c2cc1Cl.

What is the InChIKey of (3R,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-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 ZIZPCQQFZQXVOO-YUANLYHLSA-N. The full InChI is InChI=1S/C25H25ClFN3O6/c1-32-6-2-3-12-7-13-4-5-18(20(13)15(27)8-12)35-24-14(26)9-16-23(29-24)30-25(28-16)36-19-11-34-21-17(31)10-33-22(19)21/h2-3,7-9,17-19,21-22,31H,4-6,10-11H2,1H3,(H,28,29,30)/b3-2+/t17-,18?,19-,21?,22?/m1/s1.

What are the key properties of (3R,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-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 517.94 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-6-[[6-chloro-5-[[7-fluoro-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]oxy]-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 145390066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).