4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide

C36H54FN7O3Si — CID 175433296

About 4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide

4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 175433296) has the molecular formula C36H54FN7O3Si and a molecular weight of 679.96 g/mol. Its IUPAC name is 4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
• PubChem CID: 175433296
• Molecular Formula: C36H54FN7O3Si
• Molecular Weight: 679.96 g/mol
• Exact Mass: 679.40
• IUPAC Name: 4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
• SMILES: Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)C(c2cnn(C)c2C(N)=O)C(C2CCCCC2)C2CCCCC2)nc1F
• InChI: InChI=1S/C36H54FN7O3Si/c1-23-30(24(2)44(42-23)22-47-19-20-48(4,5)6)27-17-18-29(40-34(27)37)41-36(46)32(28-21-39-43(3)33(28)35(38)45)31(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h17-18,21,25-26,31-32H,7-16,19-20,22H2,1-6H3,(H2,38,45)(H,40,41,46)
• InChIKey: PIWZVBZTTBVZDU-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 129.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.96
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?

The IUPAC name of 4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide (CID 175433296) is 4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide.

What is the SMILES notation for 4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?

The canonical SMILES for 4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)C(c2cnn(C)c2C(N)=O)C(C2CCCCC2)C2CCCCC2)nc1F.

What is the InChIKey of 4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?

The InChIKey is PIWZVBZTTBVZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54FN7O3Si/c1-23-30(24(2)44(42-23)22-47-19-20-48(4,5)6)27-17-18-29(40-34(27)37)41-36(46)32(28-21-39-43(3)33(28)35(38)45)31(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h17-18,21,25-26,31-32H,7-16,19-20,22H2,1-6H3,(H2,38,45)(H,40,41,46).

What are the key properties of 4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?

4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 679.96 g/mol, XLogP of 7.34, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 175433296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).