3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide

C28H27BrClF4N7O2S — CID 178139524

IUPAC3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide
SMILESCc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)C(Cc2cnsc2)NC(=O)c2c(F)ccc(Br)c2CCCl)cn1
InChIInChI=1S/C28H27BrClF4N7O2S/c1-15-35-11-17(12-36-15)22-9-23(28(32,33)34)40-41(22)14-27(2,3)39-25(42)21(8-16-10-37-44-13-16)38-26(43)24-18(6-7-30)19(29)4-5-20(24)31/h4-5,9-13,21H,6-8,14H2,1-3H3,(H,38,43)(H,39,42)
InChIKeyKJYHTTKMSHKIDA-UHFFFAOYSA-N
MW716.99 g/mol
LogP5.74
Rot. Bonds11

About 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide

3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide (PubChem CID 178139524) has the molecular formula C28H27BrClF4N7O2S and a molecular weight of 716.99 g/mol. Its IUPAC name is 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide
PubChem CID178139524
Molecular FormulaC28H27BrClF4N7O2S
Molecular Weight716.99 g/mol
Exact Mass715.08
IUPAC Name3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide
SMILESCc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)C(Cc2cnsc2)NC(=O)c2c(F)ccc(Br)c2CCCl)cn1
InChIInChI=1S/C28H27BrClF4N7O2S/c1-15-35-11-17(12-36-15)22-9-23(28(32,33)34)40-41(22)14-27(2,3)39-25(42)21(8-16-10-37-44-13-16)38-26(43)24-18(6-7-30)19(29)4-5-20(24)31/h4-5,9-13,21H,6-8,14H2,1-3H3,(H,38,43)(H,39,42)
InChIKeyKJYHTTKMSHKIDA-UHFFFAOYSA-N
XLogP5.74
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.99
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide?
The IUPAC name of 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide (CID 178139524) is 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide.
What is the SMILES notation for 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide?
The canonical SMILES for 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide is Cc1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)C(Cc2cnsc2)NC(=O)c2c(F)ccc(Br)c2CCCl)cn1.
What is the InChIKey of 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide?
The InChIKey is KJYHTTKMSHKIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrClF4N7O2S/c1-15-35-11-17(12-36-15)22-9-23(28(32,33)34)40-41(22)14-27(2,3)39-25(42)21(8-16-10-37-44-13-16)38-26(43)24-18(6-7-30)19(29)4-5-20(24)31/h4-5,9-13,21H,6-8,14H2,1-3H3,(H,38,43)(H,39,42).
What are the key properties of 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide?
3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide has a molecular weight of 716.99 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-chloroethyl)-6-fluoro-N-[1-[[2-methyl-1-[5-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxo-3-(1,2-thiazol-4-yl)propan-2-yl]benzamide is sourced from PubChem (CID 178139524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).