2-[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]benzonitrile

C25H19ClN4O3 — CID 138508658

About 2-[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]benzonitrile

2-[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]benzonitrile (PubChem CID 138508658) has the molecular formula C25H19ClN4O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is 2-[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]benzonitrile.

Molecular Properties

• Compound Name: 2-[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]benzonitrile
• PubChem CID: 138508658
• Molecular Formula: C25H19ClN4O3
• Molecular Weight: 458.91 g/mol
• Exact Mass: 458.11
• IUPAC Name: 2-[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]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc(-c2nc3nc(OC4CO[C@@H]5CCO[C@H]45)[nH]c3cc2Cl)cc1
• InChI: InChI=1S/C25H19ClN4O3/c26-18-11-19-24(30-25(28-19)33-21-13-32-20-9-10-31-23(20)21)29-22(18)15-7-5-14(6-8-15)17-4-2-1-3-16(17)12-27/h1-8,11,20-21,23H,9-10,13H2,(H,28,29,30)/t20-,21?,23+/m1/s1
• InChIKey: PFJONWKXEMTGQM-LYLQVHRMSA-N
• XLogP: 4.75
• TPSA: 93.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.91
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[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]benzonitrile?

The IUPAC name of 2-[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]benzonitrile (CID 138508658) is 2-[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]benzonitrile.

What is the SMILES notation for 2-[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]benzonitrile?

The canonical SMILES for 2-[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]benzonitrile is N#Cc1ccccc1-c1ccc(-c2nc3nc(OC4CO[C@@H]5CCO[C@H]45)[nH]c3cc2Cl)cc1.

What is the InChIKey of 2-[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]benzonitrile?

The InChIKey is PFJONWKXEMTGQM-LYLQVHRMSA-N. The full InChI is InChI=1S/C25H19ClN4O3/c26-18-11-19-24(30-25(28-19)33-21-13-32-20-9-10-31-23(20)21)29-22(18)15-7-5-14(6-8-15)17-4-2-1-3-16(17)12-27/h1-8,11,20-21,23H,9-10,13H2,(H,28,29,30)/t20-,21?,23+/m1/s1.

What are the key properties of 2-[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]benzonitrile?

2-[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]benzonitrile has a molecular weight of 458.91 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]benzonitrile is sourced from PubChem (CID 138508658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).