[4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid

C27H34FN5O4SSi — CID 71269861

About [4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid

[4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid (PubChem CID 71269861) has the molecular formula C27H34FN5O4SSi and a molecular weight of 571.75 g/mol. Its IUPAC name is [4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid
• PubChem CID: 71269861
• Molecular Formula: C27H34FN5O4SSi
• Molecular Weight: 571.75 g/mol
• Exact Mass: 571.21
• IUPAC Name: [4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)C1CC=C(c2cc(F)ccc2NC(=O)c2csc(-c3cnn(COCC[Si](C)(C)C)c3)n2)CC1
• InChI: InChI=1S/C27H34FN5O4SSi/c1-32(27(35)36)21-8-5-18(6-9-21)22-13-20(28)7-10-23(22)30-25(34)24-16-38-26(31-24)19-14-29-33(15-19)17-37-11-12-39(2,3)4/h5,7,10,13-16,21H,6,8-9,11-12,17H2,1-4H3,(H,30,34)(H,35,36)
• InChIKey: DQXXZKWOUUSPOQ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.75
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid?

The IUPAC name of [4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid (CID 71269861) is [4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid.

What is the SMILES notation for [4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid?

The canonical SMILES for [4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid is CN(C(=O)O)C1CC=C(c2cc(F)ccc2NC(=O)c2csc(-c3cnn(COCC[Si](C)(C)C)c3)n2)CC1.

What is the InChIKey of [4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid?

The InChIKey is DQXXZKWOUUSPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O4SSi/c1-32(27(35)36)21-8-5-18(6-9-21)22-13-20(28)7-10-23(22)30-25(34)24-16-38-26(31-24)19-14-29-33(15-19)17-37-11-12-39(2,3)4/h5,7,10,13-16,21H,6,8-9,11-12,17H2,1-4H3,(H,30,34)(H,35,36).

What are the key properties of [4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid?

[4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid has a molecular weight of 571.75 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid is sourced from PubChem (CID 71269861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).