2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine

C23H22ClN5O4 — CID 138508973

About 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine

2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 138508973) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
• PubChem CID: 138508973
• Molecular Formula: C23H22ClN5O4
• Molecular Weight: 467.91 g/mol
• Exact Mass: 467.14
• IUPAC Name: 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
• SMILES: Clc1cc2[nH]c(OC3CO[C@@H]4CCO[C@H]34)nc2nc1-c1ccc(OCCn2ccnc2)cc1
• InChI: InChI=1S/C23H22ClN5O4/c24-16-11-17-22(28-23(26-17)33-19-12-32-18-5-9-31-21(18)19)27-20(16)14-1-3-15(4-2-14)30-10-8-29-7-6-25-13-29/h1-4,6-7,11,13,18-19,21H,5,8-10,12H2,(H,26,27,28)/t18-,19?,21+/m1/s1
• InChIKey: HLKCJHKUJMAAKH-DRPMKMPGSA-N
• XLogP: 3.49
• TPSA: 96.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.91
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine?

The IUPAC name of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine (CID 138508973) is 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine is Clc1cc2[nH]c(OC3CO[C@@H]4CCO[C@H]34)nc2nc1-c1ccc(OCCn2ccnc2)cc1.

What is the InChIKey of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine?

The InChIKey is HLKCJHKUJMAAKH-DRPMKMPGSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c24-16-11-17-22(28-23(26-17)33-19-12-32-18-5-9-31-21(18)19)27-20(16)14-1-3-15(4-2-14)30-10-8-29-7-6-25-13-29/h1-4,6-7,11,13,18-19,21H,5,8-10,12H2,(H,26,27,28)/t18-,19?,21+/m1/s1.

What are the key properties of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine?

2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 467.91 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 138508973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).