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

C24H23ClF2N4O7 — CID 144737580

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

[4-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone (PubChem CID 144737580) has the molecular formula C24H23ClF2N4O7 and a molecular weight of 552.92 g/mol. Its IUPAC name is [4-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
• PubChem CID: 144737580
• Molecular Formula: C24H23ClF2N4O7
• Molecular Weight: 552.92 g/mol
• Exact Mass: 552.12
• IUPAC Name: [4-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
• SMILES: O=C(c1cc(F)c(COc2nc3nc(O[C@@H]4COC5[C@H](O)CO[C@@H]54)[nH]c3cc2Cl)c(F)c1)N1CC(CO)C1
• InChI: InChI=1S/C24H23ClF2N4O7/c25-13-3-16-21(30-24(28-16)38-18-9-36-19-17(33)8-35-20(18)19)29-22(13)37-7-12-14(26)1-11(2-15(12)27)23(34)31-4-10(5-31)6-32/h1-3,10,17-20,32-33H,4-9H2,(H,28,29,30)/t17-,18-,19?,20-/m1/s1
• InChIKey: KPVFUQAVQKUUSI-LAURYZNVSA-N
• XLogP: 1.44
• TPSA: 139.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.92
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone (CID 144737580) is [4-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone.

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

The canonical SMILES for [4-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone is O=C(c1cc(F)c(COc2nc3nc(O[C@@H]4COC5[C@H](O)CO[C@@H]54)[nH]c3cc2Cl)c(F)c1)N1CC(CO)C1.

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

The InChIKey is KPVFUQAVQKUUSI-LAURYZNVSA-N. The full InChI is InChI=1S/C24H23ClF2N4O7/c25-13-3-16-21(30-24(28-16)38-18-9-36-19-17(33)8-35-20(18)19)29-22(13)37-7-12-14(26)1-11(2-15(12)27)23(34)31-4-10(5-31)6-32/h1-3,10,17-20,32-33H,4-9H2,(H,28,29,30)/t17-,18-,19?,20-/m1/s1.

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

[4-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone has a molecular weight of 552.92 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 144737580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).