[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone

C25H25F4N5O3 — CID 170734145

About [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone (PubChem CID 170734145) has the molecular formula C25H25F4N5O3 and a molecular weight of 519.50 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
• PubChem CID: 170734145
• Molecular Formula: C25H25F4N5O3
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.19
• IUPAC Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
• SMILES: COC12CC(c3nc4ncc(F)c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6N)CC5)c4[nH]3)(C1)C2
• InChI: InChI=1S/C25H25F4N5O3/c1-36-24-10-23(11-24,12-24)22-32-19-18(16(26)9-31-20(19)33-22)13-4-6-34(7-5-13)21(35)15-3-2-14(8-17(15)30)37-25(27,28)29/h2-3,8-9,13H,4-7,10-12,30H2,1H3,(H,31,32,33)
• InChIKey: MFZLBZHEJVZECE-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 106.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone (CID 170734145) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone.

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

The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone is COC12CC(c3nc4ncc(F)c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6N)CC5)c4[nH]3)(C1)C2.

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

The InChIKey is MFZLBZHEJVZECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O3/c1-36-24-10-23(11-24,12-24)22-32-19-18(16(26)9-31-20(19)33-22)13-4-6-34(7-5-13)21(35)15-3-2-14(8-17(15)30)37-25(27,28)29/h2-3,8-9,13H,4-7,10-12,30H2,1H3,(H,31,32,33).

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

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone has a molecular weight of 519.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 170734145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).