1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one

C27H29ClFN3O3 — CID 159570802

About 1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one

1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one (PubChem CID 159570802) has the molecular formula C27H29ClFN3O3 and a molecular weight of 498.00 g/mol. Its IUPAC name is 1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one
• PubChem CID: 159570802
• Molecular Formula: C27H29ClFN3O3
• Molecular Weight: 498.00 g/mol
• Exact Mass: 497.19
• IUPAC Name: 1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one
• SMILES: CC[C@H]1OC[C@@H](Oc2nc3nc(-c4ccc(C5=CCC(CC(C)=O)CC5)cc4)c(Cl)cc3[nH]2)[C@@H]1F
• InChI: InChI=1S/C27H29ClFN3O3/c1-3-22-24(29)23(14-34-22)35-27-30-21-13-20(28)25(31-26(21)32-27)19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-15(2)33/h6,8-11,13,16,22-24H,3-5,7,12,14H2,1-2H3,(H,30,31,32)/t16?,22-,23-,24-/m1/s1
• InChIKey: CJMQRSVPHAFXEX-LRMJJUBBSA-N
• XLogP: 6.34
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.00
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one?

The IUPAC name of 1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one (CID 159570802) is 1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one.

What is the SMILES notation for 1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one?

The canonical SMILES for 1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one is CC[C@H]1OC[C@@H](Oc2nc3nc(-c4ccc(C5=CCC(CC(C)=O)CC5)cc4)c(Cl)cc3[nH]2)[C@@H]1F.

What is the InChIKey of 1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one?

The InChIKey is CJMQRSVPHAFXEX-LRMJJUBBSA-N. The full InChI is InChI=1S/C27H29ClFN3O3/c1-3-22-24(29)23(14-34-22)35-27-30-21-13-20(28)25(31-26(21)32-27)19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-15(2)33/h6,8-11,13,16,22-24H,3-5,7,12,14H2,1-2H3,(H,30,31,32)/t16?,22-,23-,24-/m1/s1.

What are the key properties of 1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one?

1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one has a molecular weight of 498.00 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one is sourced from PubChem (CID 159570802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).