(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C25H29ClF2N4O4 — CID 159899768

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-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-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 159899768) has the molecular formula C25H29ClF2N4O4 and a molecular weight of 522.98 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-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-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 159899768
• Molecular Formula: C25H29ClF2N4O4
• Molecular Weight: 522.98 g/mol
• Exact Mass: 522.18
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: CN(C)CCCc1cc(F)c(CCc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1
• InChI: InChI=1S/C25H29ClF2N4O4/c1-32(2)7-3-4-13-8-16(27)14(17(28)9-13)5-6-18-15(26)10-19-24(29-18)31-25(30-19)36-21-12-35-22-20(33)11-34-23(21)22/h8-10,20-23,33H,3-7,11-12H2,1-2H3,(H,29,30,31)/t20-,21-,22-,23-/m1/s1
• InChIKey: UHJUFSYKNWJWPK-SSGKUCQKSA-N
• XLogP: 3.07
• TPSA: 92.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.98
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-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-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 159899768) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-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-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-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-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CN(C)CCCc1cc(F)c(CCc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-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 UHJUFSYKNWJWPK-SSGKUCQKSA-N. The full InChI is InChI=1S/C25H29ClF2N4O4/c1-32(2)7-3-4-13-8-16(27)14(17(28)9-13)5-6-18-15(26)10-19-24(29-18)31-25(30-19)36-21-12-35-22-20(33)11-34-23(21)22/h8-10,20-23,33H,3-7,11-12H2,1-2H3,(H,29,30,31)/t20-,21-,22-,23-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-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-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-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 522.98 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-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 159899768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).