2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol

C29H35F3N8O2 — CID 123847439

About 2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol

2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol (PubChem CID 123847439) has the molecular formula C29H35F3N8O2 and a molecular weight of 584.65 g/mol. Its IUPAC name is 2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol
• PubChem CID: 123847439
• Molecular Formula: C29H35F3N8O2
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.28
• IUPAC Name: 2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol
• SMILES: NCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CC(N2CCC(Oc3cc(CNCCO)cc(C(F)(F)F)n3)CC2)C1
• InChI: InChI=1S/C29H35F3N8O2/c30-29(31,32)25-11-19(15-34-7-10-41)12-26(38-25)42-22-3-8-39(9-4-22)21-13-28(14-21,18-33)40-17-20(16-37-40)23-1-5-35-27-24(23)2-6-36-27/h1-2,5-6,11-12,16-17,21-22,34,41H,3-4,7-10,13-15,18,33H2,(H,35,36)
• InChIKey: XFTNXJFECQCWKQ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 130.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol?

The IUPAC name of 2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol (CID 123847439) is 2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol.

What is the SMILES notation for 2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol?

The canonical SMILES for 2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol is NCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CC(N2CCC(Oc3cc(CNCCO)cc(C(F)(F)F)n3)CC2)C1.

What is the InChIKey of 2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol?

The InChIKey is XFTNXJFECQCWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N8O2/c30-29(31,32)25-11-19(15-34-7-10-41)12-26(38-25)42-22-3-8-39(9-4-22)21-13-28(14-21,18-33)40-17-20(16-37-40)23-1-5-35-27-24(23)2-6-36-27/h1-2,5-6,11-12,16-17,21-22,34,41H,3-4,7-10,13-15,18,33H2,(H,35,36).

What are the key properties of 2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol?

2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol has a molecular weight of 584.65 g/mol, XLogP of 3.28, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-[3-(aminomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]ethanol is sourced from PubChem (CID 123847439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).