[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone

C23H22F6N4O2S — CID 170734424

About [4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone

[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone (PubChem CID 170734424) has the molecular formula C23H22F6N4O2S and a molecular weight of 532.51 g/mol. Its IUPAC name is [4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone
• PubChem CID: 170734424
• Molecular Formula: C23H22F6N4O2S
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.14
• IUPAC Name: [4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone
• SMILES: O=C(c1ccc(S(F)(F)(F)(F)F)cc1)N1CCC(c2c(F)cnc3nc(C45CC(O)(C4)C5)[nH]c23)CC1
• InChI: InChI=1S/C23H22F6N4O2S/c24-16-9-30-19-18(31-21(32-19)22-10-23(35,11-22)12-22)17(16)13-5-7-33(8-6-13)20(34)14-1-3-15(4-2-14)36(25,26,27,28)29/h1-4,9,13,35H,5-8,10-12H2,(H,30,31,32)
• InChIKey: MQBJAGIYPCPRQK-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone?

The IUPAC name of [4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone (CID 170734424) is [4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone.

What is the SMILES notation for [4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone?

The canonical SMILES for [4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone is O=C(c1ccc(S(F)(F)(F)(F)F)cc1)N1CCC(c2c(F)cnc3nc(C45CC(O)(C4)C5)[nH]c23)CC1.

What is the InChIKey of [4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone?

The InChIKey is MQBJAGIYPCPRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O2S/c24-16-9-30-19-18(31-21(32-19)22-10-23(35,11-22)12-22)17(16)13-5-7-33(8-6-13)20(34)14-1-3-15(4-2-14)36(25,26,27,28)29/h1-4,9,13,35H,5-8,10-12H2,(H,30,31,32).

What are the key properties of [4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone?

[4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone has a molecular weight of 532.51 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-fluoro-2-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone is sourced from PubChem (CID 170734424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).