3-[2-[4-[[4-[(2-methoxyethylamino)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile

C31H34F3N9O2 — CID 123640272

About 3-[2-[4-[[4-[(2-methoxyethylamino)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile

3-[2-[4-[[4-[(2-methoxyethylamino)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile (PubChem CID 123640272) has the molecular formula C31H34F3N9O2 and a molecular weight of 621.67 g/mol. Its IUPAC name is 3-[2-[4-[[4-[(2-methoxyethylamino)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[2-[4-[[4-[(2-methoxyethylamino)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile
• PubChem CID: 123640272
• Molecular Formula: C31H34F3N9O2
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.28
• IUPAC Name: 3-[2-[4-[[4-[(2-methoxyethylamino)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile
• SMILES: COCCNCc1cc(OC2CCN(C3CC(n4cc(-c5ncnc6[nH]ccc56)cn4)C3C=CC#N)CC2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C31H34F3N9O2/c1-44-12-9-36-16-20-13-27(31(32,33)34)41-28(14-20)45-22-5-10-42(11-6-22)25-15-26(23(25)3-2-7-35)43-18-21(17-40-43)29-24-4-8-37-30(24)39-19-38-29/h2-4,8,13-14,17-19,22-23,25-26,36H,5-6,9-12,15-16H2,1H3,(H,37,38,39)
• InChIKey: RWZFMXNIPZTRBK-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 129.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-[[4-[(2-methoxyethylamino)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile (CID 123640272) is 3-[2-[4-[[4-[(2-methoxyethylamino)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile.

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

The canonical SMILES for 3-[2-[4-[[4-[(2-methoxyethylamino)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile is COCCNCc1cc(OC2CCN(C3CC(n4cc(-c5ncnc6[nH]ccc56)cn4)C3C=CC#N)CC2)nc(C(F)(F)F)c1.

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

The InChIKey is RWZFMXNIPZTRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O2/c1-44-12-9-36-16-20-13-27(31(32,33)34)41-28(14-20)45-22-5-10-42(11-6-22)25-15-26(23(25)3-2-7-35)43-18-21(17-40-43)29-24-4-8-37-30(24)39-19-38-29/h2-4,8,13-14,17-19,22-23,25-26,36H,5-6,9-12,15-16H2,1H3,(H,37,38,39).

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

3-[2-[4-[[4-[(2-methoxyethylamino)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile has a molecular weight of 621.67 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[4-[(2-methoxyethylamino)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile is sourced from PubChem (CID 123640272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).