3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile

C31H32F3N9O — CID 123881273

About 3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile

3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile (PubChem CID 123881273) has the molecular formula C31H32F3N9O and a molecular weight of 603.65 g/mol. Its IUPAC name is 3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile
• PubChem CID: 123881273
• Molecular Formula: C31H32F3N9O
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.27
• IUPAC Name: 3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile
• SMILES: CN(C)Cc1cc(C(=O)N2CCN(C3CC(C=CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H32F3N9O/c1-40(2)18-21-12-22(14-24(13-21)31(32,33)34)29(44)42-10-8-41(9-11-42)25-15-30(16-25,5-3-6-35)43-19-23(17-39-43)27-26-4-7-36-28(26)38-20-37-27/h3-5,7,12-14,17,19-20,25H,8-11,15-16,18H2,1-2H3,(H,36,37,38)
• InChIKey: IZEPVHBJIFAKNH-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 109.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile?

The IUPAC name of 3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile (CID 123881273) is 3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile.

What is the SMILES notation for 3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile?

The canonical SMILES for 3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile is CN(C)Cc1cc(C(=O)N2CCN(C3CC(C=CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile?

The InChIKey is IZEPVHBJIFAKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N9O/c1-40(2)18-21-12-22(14-24(13-21)31(32,33)34)29(44)42-10-8-41(9-11-42)25-15-30(16-25,5-3-6-35)43-19-23(17-39-43)27-26-4-7-36-28(26)38-20-37-27/h3-5,7,12-14,17,19-20,25H,8-11,15-16,18H2,1-2H3,(H,36,37,38).

What are the key properties of 3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile?

3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile has a molecular weight of 603.65 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile is sourced from PubChem (CID 123881273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).