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

C23H18ClFN4O3 — CID 138508876

About 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[6-(4-fluorophenyl)-3-pyridinyl]-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-[6-(4-fluorophenyl)-3-pyridinyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 138508876) has the molecular formula C23H18ClFN4O3 and a molecular weight of 452.87 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-[6-(4-fluorophenyl)-3-pyridinyl]-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-[6-(4-fluorophenyl)-3-pyridinyl]-1H-imidazo[4,5-b]pyridine
• PubChem CID: 138508876
• Molecular Formula: C23H18ClFN4O3
• Molecular Weight: 452.87 g/mol
• Exact Mass: 452.11
• IUPAC Name: 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[6-(4-fluorophenyl)-3-pyridinyl]-1H-imidazo[4,5-b]pyridine
• SMILES: Fc1ccc(-c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cn2)cc1
• InChI: InChI=1S/C23H18ClFN4O3/c24-15-9-17-22(29-23(27-17)32-19-11-31-18-7-8-30-21(18)19)28-20(15)13-3-6-16(26-10-13)12-1-4-14(25)5-2-12/h1-6,9-10,18-19,21H,7-8,11H2,(H,27,28,29)/t18-,19?,21+/m1/s1
• InChIKey: LLSSLBGNXHNTCA-DRPMKMPGSA-N
• XLogP: 4.41
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.87
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[6-(4-fluorophenyl)-3-pyridinyl]-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-[6-(4-fluorophenyl)-3-pyridinyl]-1H-imidazo[4,5-b]pyridine (CID 138508876) is 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[6-(4-fluorophenyl)-3-pyridinyl]-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-[6-(4-fluorophenyl)-3-pyridinyl]-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-[6-(4-fluorophenyl)-3-pyridinyl]-1H-imidazo[4,5-b]pyridine is Fc1ccc(-c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cn2)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-[6-(4-fluorophenyl)-3-pyridinyl]-1H-imidazo[4,5-b]pyridine?

The InChIKey is LLSSLBGNXHNTCA-DRPMKMPGSA-N. The full InChI is InChI=1S/C23H18ClFN4O3/c24-15-9-17-22(29-23(27-17)32-19-11-31-18-7-8-30-21(18)19)28-20(15)13-3-6-16(26-10-13)12-1-4-14(25)5-2-12/h1-6,9-10,18-19,21H,7-8,11H2,(H,27,28,29)/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-[6-(4-fluorophenyl)-3-pyridinyl]-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-[6-(4-fluorophenyl)-3-pyridinyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 452.87 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-[6-(4-fluorophenyl)-3-pyridinyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 138508876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).