butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

C24H31BrF3N7O4S — CID 89480433

About butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 89480433) has the molecular formula C24H31BrF3N7O4S and a molecular weight of 650.52 g/mol. Its IUPAC name is butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• PubChem CID: 89480433
• Molecular Formula: C24H31BrF3N7O4S
• Molecular Weight: 650.52 g/mol
• Exact Mass: 649.13
• IUPAC Name: butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• SMILES: CCCCOC(=O)Nc1sc(Br)nc1C(=O)Nc1cnn(CC2CC2)c1N1CCCC(NC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C24H31BrF3N7O4S/c1-2-3-11-39-23(38)33-19-17(32-22(25)40-19)18(36)31-16-12-29-35(13-14-6-7-14)20(16)34-9-4-5-15(8-10-34)30-21(37)24(26,27)28/h12,14-15H,2-11,13H2,1H3,(H,30,37)(H,31,36)(H,33,38)
• InChIKey: IGDCXSNVPILMPO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The IUPAC name of butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 89480433) is butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

What is the SMILES notation for butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The canonical SMILES for butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is CCCCOC(=O)Nc1sc(Br)nc1C(=O)Nc1cnn(CC2CC2)c1N1CCCC(NC(=O)C(F)(F)F)CC1.

What is the InChIKey of butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The InChIKey is IGDCXSNVPILMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrF3N7O4S/c1-2-3-11-39-23(38)33-19-17(32-22(25)40-19)18(36)31-16-12-29-35(13-14-6-7-14)20(16)34-9-4-5-15(8-10-34)30-21(37)24(26,27)28/h12,14-15H,2-11,13H2,1H3,(H,30,37)(H,31,36)(H,33,38).

What are the key properties of butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate has a molecular weight of 650.52 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89480433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).