tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

C25H28F2N6O3S — CID 86680034

About tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 86680034) has the molecular formula C25H28F2N6O3S and a molecular weight of 530.60 g/mol. Its IUPAC name is tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• PubChem CID: 86680034
• Molecular Formula: C25H28F2N6O3S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.19
• IUPAC Name: tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• SMILES: Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2NC(=O)OC(C)(C)C)c1N1CCC=CCC1
• InChI: InChI=1S/C25H28F2N6O3S/c1-25(2,3)36-24(35)31-22-19(30-21(37-22)18-15(26)10-9-11-16(18)27)20(34)29-17-14-28-32(4)23(17)33-12-7-5-6-8-13-33/h5-6,9-11,14H,7-8,12-13H2,1-4H3,(H,29,34)(H,31,35)
• InChIKey: LXBSDOPJZUNHFR-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 86680034) is tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2NC(=O)OC(C)(C)C)c1N1CCC=CCC1.

What is the InChIKey of tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The InChIKey is LXBSDOPJZUNHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O3S/c1-25(2,3)36-24(35)31-22-19(30-21(37-22)18-15(26)10-9-11-16(18)27)20(34)29-17-14-28-32(4)23(17)33-12-7-5-6-8-13-33/h5-6,9-11,14H,7-8,12-13H2,1-4H3,(H,29,34)(H,31,35).

What are the key properties of tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate has a molecular weight of 530.60 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 86680034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).