1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone

C26H29F3N6O3 — CID 170734563

About 1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone

1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone (PubChem CID 170734563) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 170734563
• Molecular Formula: C26H29F3N6O3
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.23
• IUPAC Name: 1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)c3[nH]2)CC1
• InChI: InChI=1S/C26H29F3N6O3/c1-15(36)34-10-7-17(8-11-34)23-32-22-19(4-9-31-24(22)33-23)16-5-12-35(13-6-16)25(37)20-3-2-18(14-21(20)30)38-26(27,28)29/h2-4,9,14,16-17H,5-8,10-13,30H2,1H3,(H,31,32,33)
• InChIKey: KQTCSLNTOXJCSM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 117.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	4.18
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 1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone (CID 170734563) is 1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)c3[nH]2)CC1.

What is the InChIKey of 1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone?

The InChIKey is KQTCSLNTOXJCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-15(36)34-10-7-17(8-11-34)23-32-22-19(4-9-31-24(22)33-23)16-5-12-35(13-6-16)25(37)20-3-2-18(14-21(20)30)38-26(27,28)29/h2-4,9,14,16-17H,5-8,10-13,30H2,1H3,(H,31,32,33).

What are the key properties of 1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone?

1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 530.55 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 170734563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).