[4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C26H26F4N4O3 — CID 162749180

About [4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 162749180) has the molecular formula C26H26F4N4O3 and a molecular weight of 518.51 g/mol. Its IUPAC name is [4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
• PubChem CID: 162749180
• Molecular Formula: C26H26F4N4O3
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.19
• IUPAC Name: [4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
• SMILES: O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2c(F)cnc3[nH]c(C4OCCNC45CC5)cc23)CC1
• InChI: InChI=1S/C26H26F4N4O3/c27-19-14-31-23-18(13-20(33-23)22-25(7-8-25)32-9-12-36-22)21(19)15-5-10-34(11-6-15)24(35)16-1-3-17(4-2-16)37-26(28,29)30/h1-4,13-15,22,32H,5-12H2,(H,31,33)
• InChIKey: PAQXSKRINSVUON-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The IUPAC name of [4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 162749180) is [4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

What is the SMILES notation for [4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The canonical SMILES for [4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2c(F)cnc3[nH]c(C4OCCNC45CC5)cc23)CC1.

What is the InChIKey of [4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The InChIKey is PAQXSKRINSVUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O3/c27-19-14-31-23-18(13-20(33-23)22-25(7-8-25)32-9-12-36-22)21(19)15-5-10-34(11-6-15)24(35)16-1-3-17(4-2-16)37-26(28,29)30/h1-4,13-15,22,32H,5-12H2,(H,31,33).

What are the key properties of [4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

[4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 518.51 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 162749180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).