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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone

C25H25ClN4O6 — CID 74539115

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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone

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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (PubChem CID 74539115) has the molecular formula C25H25ClN4O6 and a molecular weight of 512.95 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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.

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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
• PubChem CID: 74539115
• Molecular Formula: C25H25ClN4O6
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.15
• 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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
• SMILES: O=C(CO)N1CC=C(c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)CC1
• InChI: InChI=1S/C25H25ClN4O6/c26-16-9-17-24(29-25(27-17)36-19-12-35-22-18(32)11-34-23(19)22)28-21(16)15-3-1-13(2-4-15)14-5-7-30(8-6-14)20(33)10-31/h1-5,9,18-19,22-23,31-32H,6-8,10-12H2,(H,27,28,29)/t18-,19-,22-,23-/m1/s1
• InChIKey: KZMMSGMGHMWFSZ-DAVBRLECSA-N
• XLogP: 1.79
• TPSA: 130.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (CID 74539115) 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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.

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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is O=C(CO)N1CC=C(c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

The InChIKey is KZMMSGMGHMWFSZ-DAVBRLECSA-N. The full InChI is InChI=1S/C25H25ClN4O6/c26-16-9-17-24(29-25(27-17)36-19-12-35-22-18(32)11-34-23(19)22)28-21(16)15-3-1-13(2-4-15)14-5-7-30(8-6-14)20(33)10-31/h1-5,9,18-19,22-23,31-32H,6-8,10-12H2,(H,27,28,29)/t18-,19-,22-,23-/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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?

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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone has a molecular weight of 512.95 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 74539115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).