2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one

C26H21ClN6O4 — CID 138508757

About 2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one

2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one (PubChem CID 138508757) has the molecular formula C26H21ClN6O4 and a molecular weight of 516.95 g/mol. Its IUPAC name is 2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one
• PubChem CID: 138508757
• Molecular Formula: C26H21ClN6O4
• Molecular Weight: 516.95 g/mol
• Exact Mass: 516.13
• IUPAC Name: 2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one
• SMILES: O=c1[nH]cnn1-c1ccc(-c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)cc1
• InChI: InChI=1S/C26H21ClN6O4/c27-18-11-19-24(32-25(30-19)37-21-12-36-20-9-10-35-23(20)21)31-22(18)16-3-1-14(2-4-16)15-5-7-17(8-6-15)33-26(34)28-13-29-33/h1-8,11,13,20-21,23H,9-10,12H2,(H,28,29,34)(H,30,31,32)/t20-,21?,23+/m1/s1
• InChIKey: IGGBEWIYPFVVLK-LYLQVHRMSA-N
• XLogP: 3.75
• TPSA: 119.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.95
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one?

The IUPAC name of 2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one (CID 138508757) is 2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one?

The canonical SMILES for 2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one is O=c1[nH]cnn1-c1ccc(-c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)cc1.

What is the InChIKey of 2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one?

The InChIKey is IGGBEWIYPFVVLK-LYLQVHRMSA-N. The full InChI is InChI=1S/C26H21ClN6O4/c27-18-11-19-24(32-25(30-19)37-21-12-36-20-9-10-35-23(20)21)31-22(18)16-3-1-14(2-4-16)15-5-7-17(8-6-15)33-26(34)28-13-29-33/h1-8,11,13,20-21,23H,9-10,12H2,(H,28,29,34)(H,30,31,32)/t20-,21?,23+/m1/s1.

What are the key properties of 2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one?

2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one has a molecular weight of 516.95 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[[(3aR,6aS)-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]phenyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 138508757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).