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

C38H58FN7O3Si — CID 175433422

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

4-[1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide (PubChem CID 175433422) has the molecular formula C38H58FN7O3Si and a molecular weight of 708.01 g/mol. Its IUPAC name is 4-[1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide
• PubChem CID: 175433422
• Molecular Formula: C38H58FN7O3Si
• Molecular Weight: 708.01 g/mol
• Exact Mass: 707.44
• IUPAC Name: 4-[1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide
• SMILES: CCc1c(-c2ccc(NC(=O)C(c3cnn(CC)c3C(N)=O)C(C3CCCCC3)C3CCCCC3)nc2F)c(C)nn1COCC[Si](C)(C)C
• InChI: InChI=1S/C38H58FN7O3Si/c1-7-30-32(25(3)44-46(30)24-49-21-22-50(4,5)6)28-19-20-31(42-36(28)39)43-38(48)34(29-23-41-45(8-2)35(29)37(40)47)33(26-15-11-9-12-16-26)27-17-13-10-14-18-27/h19-20,23,26-27,33-34H,7-18,21-22,24H2,1-6H3,(H2,40,47)(H,42,43,48)
• InChIKey: JPHPNSOEQYETQQ-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 129.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.01
LogP ≤ 5	8.08
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-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide?

The IUPAC name of 4-[1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide (CID 175433422) is 4-[1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide.

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

The canonical SMILES for 4-[1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide is CCc1c(-c2ccc(NC(=O)C(c3cnn(CC)c3C(N)=O)C(C3CCCCC3)C3CCCCC3)nc2F)c(C)nn1COCC[Si](C)(C)C.

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

The InChIKey is JPHPNSOEQYETQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58FN7O3Si/c1-7-30-32(25(3)44-46(30)24-49-21-22-50(4,5)6)28-19-20-31(42-36(28)39)43-38(48)34(29-23-41-45(8-2)35(29)37(40)47)33(26-15-11-9-12-16-26)27-17-13-10-14-18-27/h19-20,23,26-27,33-34H,7-18,21-22,24H2,1-6H3,(H2,40,47)(H,42,43,48).

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

4-[1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide has a molecular weight of 708.01 g/mol, XLogP of 8.08, 15 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-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 175433422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).