(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C22H18ClN5O4 — CID 176679112

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 176679112) has the molecular formula C22H18ClN5O4 and a molecular weight of 451.87 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 176679112
• Molecular Formula: C22H18ClN5O4
• Molecular Weight: 451.87 g/mol
• Exact Mass: 451.10
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4cnccn4)cc3)c(Cl)cc2[nH]1
• InChI: InChI=1S/C22H18ClN5O4/c23-13-7-14-21(28-22(26-14)32-17-10-31-19-16(29)9-30-20(17)19)27-18(13)12-3-1-11(2-4-12)15-8-24-5-6-25-15/h1-8,16-17,19-20,29H,9-10H2,(H,26,27,28)/t16-,17-,19-,20-/m1/s1
• InChIKey: FVZJCLOJKIFWFQ-HNBVOPMISA-N
• XLogP: 2.64
• TPSA: 115.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.87
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 176679112) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4cnccn4)cc3)c(Cl)cc2[nH]1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is FVZJCLOJKIFWFQ-HNBVOPMISA-N. The full InChI is InChI=1S/C22H18ClN5O4/c23-13-7-14-21(28-22(26-14)32-17-10-31-19-16(29)9-30-20(17)19)27-18(13)12-3-1-11(2-4-12)15-8-24-5-6-25-15/h1-8,16-17,19-20,29H,9-10H2,(H,26,27,28)/t16-,17-,19-,20-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 451.87 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 176679112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).