[4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C28H27F3N6O2 — CID 176889384

About [4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 176889384) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is [4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
• PubChem CID: 176889384
• Molecular Formula: C28H27F3N6O2
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.21
• IUPAC Name: [4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
• SMILES: O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2ccnc3nc(C4CNCC4c4ccncc4)[nH]c23)CC1
• InChI: InChI=1S/C28H27F3N6O2/c29-28(30,31)39-20-3-1-19(2-4-20)27(38)37-13-8-18(9-14-37)21-7-12-34-26-24(21)35-25(36-26)23-16-33-15-22(23)17-5-10-32-11-6-17/h1-7,10-12,18,22-23,33H,8-9,13-16H2,(H,34,35,36)
• InChIKey: JCUICUIPZNDGFI-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The IUPAC name of [4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 176889384) is [4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

What is the SMILES notation for [4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The canonical SMILES for [4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2ccnc3nc(C4CNCC4c4ccncc4)[nH]c23)CC1.

What is the InChIKey of [4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The InChIKey is JCUICUIPZNDGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c29-28(30,31)39-20-3-1-19(2-4-20)27(38)37-13-8-18(9-14-37)21-7-12-34-26-24(21)35-25(36-26)23-16-33-15-22(23)17-5-10-32-11-6-17/h1-7,10-12,18,22-23,33H,8-9,13-16H2,(H,34,35,36).

What are the key properties of [4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

[4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 536.56 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 176889384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).