1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile

C29H29F3N6O3 — CID 153213845

About 1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile

1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile (PubChem CID 153213845) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile
• PubChem CID: 153213845
• Molecular Formula: C29H29F3N6O3
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.23
• IUPAC Name: 1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile
• SMILES: Cc1c(C(=O)Cc2ccc(C3(C#N)CCN(C(=O)C(=O)C(C)(C)C)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C29H29F3N6O3/c1-18-21(16-36-38(18)24-8-6-20(15-35-24)29(30,31)32)22(39)13-19-5-7-23(34-14-19)28(17-33)9-11-37(12-10-28)26(41)25(40)27(2,3)4/h5-8,14-16H,9-13H2,1-4H3
• InChIKey: WMHXKCIFQSCMBY-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 121.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile?

The IUPAC name of 1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile (CID 153213845) is 1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile?

The canonical SMILES for 1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile is Cc1c(C(=O)Cc2ccc(C3(C#N)CCN(C(=O)C(=O)C(C)(C)C)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1.

What is the InChIKey of 1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile?

The InChIKey is WMHXKCIFQSCMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O3/c1-18-21(16-36-38(18)24-8-6-20(15-35-24)29(30,31)32)22(39)13-19-5-7-23(34-14-19)28(17-33)9-11-37(12-10-28)26(41)25(40)27(2,3)4/h5-8,14-16H,9-13H2,1-4H3.

What are the key properties of 1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile?

1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile has a molecular weight of 566.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethyl-2-oxobutanoyl)-4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]piperidine-4-carbonitrile is sourced from PubChem (CID 153213845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).