2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

C33H40F3N9O2 — CID 137451297

About 2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 137451297) has the molecular formula C33H40F3N9O2 and a molecular weight of 651.74 g/mol. Its IUPAC name is 2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
• PubChem CID: 137451297
• Molecular Formula: C33H40F3N9O2
• Molecular Weight: 651.74 g/mol
• Exact Mass: 651.33
• IUPAC Name: 2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
• SMILES: CN(CCCCCO)Cc1cc(OC2CCN(C3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C33H40F3N9O2/c1-43(11-3-2-4-14-46)20-23-15-28(33(34,35)36)42-29(16-23)47-26-6-12-44(13-7-26)25-17-32(18-25,8-9-37)45-21-24(19-41-45)30-27-5-10-38-31(27)40-22-39-30/h5,10,15-16,19,21-22,25-26,46H,2-4,6-8,11-14,17-18,20H2,1H3,(H,38,39,40)
• InChIKey: BMZFDPOONVBOHJ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 132.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.74
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

The IUPAC name of 2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (CID 137451297) is 2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

What is the SMILES notation for 2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

The canonical SMILES for 2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is CN(CCCCCO)Cc1cc(OC2CCN(C3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

The InChIKey is BMZFDPOONVBOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N9O2/c1-43(11-3-2-4-14-46)20-23-15-28(33(34,35)36)42-29(16-23)47-26-6-12-44(13-7-26)25-17-32(18-25,8-9-37)45-21-24(19-41-45)30-27-5-10-38-31(27)40-22-39-30/h5,10,15-16,19,21-22,25-26,46H,2-4,6-8,11-14,17-18,20H2,1H3,(H,38,39,40).

What are the key properties of 2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?

2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 651.74 g/mol, XLogP of 5.14, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[4-[[5-hydroxypentyl(methyl)amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 137451297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).