1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol

C33H34ClN5O4 — CID 163676302

About 1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol

1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol (PubChem CID 163676302) has the molecular formula C33H34ClN5O4 and a molecular weight of 600.12 g/mol. Its IUPAC name is 1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol
• PubChem CID: 163676302
• Molecular Formula: C33H34ClN5O4
• Molecular Weight: 600.12 g/mol
• Exact Mass: 599.23
• IUPAC Name: 1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol
• SMILES: CC(C)(O)Cc1cnn(-c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6COC7CCCCOC76)[nH]c5cc4Cl)cc3)cc2)c1
• InChI: InChI=1S/C33H34ClN5O4/c1-33(2,40)16-20-17-35-39(18-20)24-12-10-22(11-13-24)21-6-8-23(9-7-21)29-25(34)15-26-31(37-29)38-32(36-26)43-28-19-42-27-5-3-4-14-41-30(27)28/h6-13,15,17-18,27-28,30,40H,3-5,14,16,19H2,1-2H3,(H,36,37,38)/t27?,28-,30?/m1/s1
• InChIKey: JGZPLOGMYAISBW-JJMYMTGCSA-N
• XLogP: 6.16
• TPSA: 107.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.12
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol (CID 163676302) is 1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol is CC(C)(O)Cc1cnn(-c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6COC7CCCCOC76)[nH]c5cc4Cl)cc3)cc2)c1.

What is the InChIKey of 1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol?

The InChIKey is JGZPLOGMYAISBW-JJMYMTGCSA-N. The full InChI is InChI=1S/C33H34ClN5O4/c1-33(2,40)16-20-17-35-39(18-20)24-12-10-22(11-13-24)21-6-8-23(9-7-21)29-25(34)15-26-31(37-29)38-32(36-26)43-28-19-42-27-5-3-4-14-41-30(27)28/h6-13,15,17-18,27-28,30,40H,3-5,14,16,19H2,1-2H3,(H,36,37,38)/t27?,28-,30?/m1/s1.

What are the key properties of 1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol?

1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol has a molecular weight of 600.12 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 163676302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).