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

C25H23ClN4O4 — CID 145017322

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

(3R,6R,6aR)-6-[[5-[4-[4-(aminomethyl)phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 145017322) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is (3R,6R,6aR)-6-[[5-[4-[4-(aminomethyl)phenyl]phenyl]-6-chloro-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,6R,6aR)-6-[[5-[4-[4-(aminomethyl)phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 145017322
• Molecular Formula: C25H23ClN4O4
• Molecular Weight: 478.94 g/mol
• Exact Mass: 478.14
• IUPAC Name: (3R,6R,6aR)-6-[[5-[4-[4-(aminomethyl)phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: NCc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5COC6[C@H](O)CO[C@@H]65)[nH]c4cc3Cl)cc2)cc1
• InChI: InChI=1S/C25H23ClN4O4/c26-17-9-18-24(30-25(28-18)34-20-12-33-22-19(31)11-32-23(20)22)29-21(17)16-7-5-15(6-8-16)14-3-1-13(10-27)2-4-14/h1-9,19-20,22-23,31H,10-12,27H2,(H,28,29,30)/t19-,20-,22?,23-/m1/s1
• InChIKey: AIDMSBHRBTXWHM-HGTZVPMISA-N
• XLogP: 3.31
• TPSA: 115.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.94
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,6R,6aR)-6-[[5-[4-[4-(aminomethyl)phenyl]phenyl]-6-chloro-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,6R,6aR)-6-[[5-[4-[4-(aminomethyl)phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 145017322) is (3R,6R,6aR)-6-[[5-[4-[4-(aminomethyl)phenyl]phenyl]-6-chloro-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,6R,6aR)-6-[[5-[4-[4-(aminomethyl)phenyl]phenyl]-6-chloro-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,6R,6aR)-6-[[5-[4-[4-(aminomethyl)phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is NCc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5COC6[C@H](O)CO[C@@H]65)[nH]c4cc3Cl)cc2)cc1.

What is the InChIKey of (3R,6R,6aR)-6-[[5-[4-[4-(aminomethyl)phenyl]phenyl]-6-chloro-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 AIDMSBHRBTXWHM-HGTZVPMISA-N. The full InChI is InChI=1S/C25H23ClN4O4/c26-17-9-18-24(30-25(28-18)34-20-12-33-22-19(31)11-32-23(20)22)29-21(17)16-7-5-15(6-8-16)14-3-1-13(10-27)2-4-14/h1-9,19-20,22-23,31H,10-12,27H2,(H,28,29,30)/t19-,20-,22?,23-/m1/s1.

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

(3R,6R,6aR)-6-[[5-[4-[4-(aminomethyl)phenyl]phenyl]-6-chloro-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 478.94 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,6aR)-6-[[5-[4-[4-(aminomethyl)phenyl]phenyl]-6-chloro-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 145017322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).