1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C26H27ClF2N4O6 — CID 144737610

About 1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 144737610) has the molecular formula C26H27ClF2N4O6 and a molecular weight of 564.97 g/mol. Its IUPAC name is 1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 144737610
• Molecular Formula: C26H27ClF2N4O6
• Molecular Weight: 564.97 g/mol
• Exact Mass: 564.16
• IUPAC Name: 1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: CC(=O)N1CC=C(c2cc(F)c(COc3nc4c(cc3Cl)NC(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)N4)c(F)c2)CC1
• InChI: InChI=1S/C26H27ClF2N4O6/c1-12(34)33-4-2-13(3-5-33)14-6-17(28)15(18(29)7-14)9-38-25-16(27)8-19-24(31-25)32-26(30-19)39-21-11-37-22-20(35)10-36-23(21)22/h2,6-8,20-23,26,30,35H,3-5,9-11H2,1H3,(H,31,32)/t20-,21-,22-,23-,26?/m1/s1
• InChIKey: OQEWOLCBJCPHJQ-GOYMMELRSA-N
• XLogP: 2.89
• TPSA: 114.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.97
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 144737610) is 1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CC=C(c2cc(F)c(COc3nc4c(cc3Cl)NC(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)N4)c(F)c2)CC1.

What is the InChIKey of 1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is OQEWOLCBJCPHJQ-GOYMMELRSA-N. The full InChI is InChI=1S/C26H27ClF2N4O6/c1-12(34)33-4-2-13(3-5-33)14-6-17(28)15(18(29)7-14)9-38-25-16(27)8-19-24(31-25)32-26(30-19)39-21-11-37-22-20(35)10-36-23(21)22/h2,6-8,20-23,26,30,35H,3-5,9-11H2,1H3,(H,31,32)/t20-,21-,22-,23-,26?/m1/s1.

What are the key properties of 1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 564.97 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 144737610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).