2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide

C29H33ClF4N6O3S — CID 139433618

About 2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide

2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide (PubChem CID 139433618) has the molecular formula C29H33ClF4N6O3S and a molecular weight of 657.13 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide
• PubChem CID: 139433618
• Molecular Formula: C29H33ClF4N6O3S
• Molecular Weight: 657.13 g/mol
• Exact Mass: 656.20
• IUPAC Name: 2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide
• SMILES: CC(C)C(N)C(=O)N(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
• InChI: InChI=1S/C29H33ClF4N6O3S/c1-16(2)27(35)28(41)40(3)24-12-18(17-5-4-6-19(11-17)29(32,33)34)7-8-22(24)38-23-14-21(31)25(13-20(23)30)44(42,43)39-26-9-10-36-15-37-26/h4-6,9-11,13-16,18,22,24,27,38H,7-8,12,35H2,1-3H3,(H,36,37,39)/t18-,22-,24-,27?/m0/s1
• InChIKey: BVBRUXMZMBCJLJ-BYHMWQPMSA-N
• XLogP: 5.65
• TPSA: 130.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.13
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide?

The IUPAC name of 2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide (CID 139433618) is 2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide?

The canonical SMILES for 2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide is CC(C)C(N)C(=O)N(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.

What is the InChIKey of 2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide?

The InChIKey is BVBRUXMZMBCJLJ-BYHMWQPMSA-N. The full InChI is InChI=1S/C29H33ClF4N6O3S/c1-16(2)27(35)28(41)40(3)24-12-18(17-5-4-6-19(11-17)29(32,33)34)7-8-22(24)38-23-14-21(31)25(13-20(23)30)44(42,43)39-26-9-10-36-15-37-26/h4-6,9-11,13-16,18,22,24,27,38H,7-8,12,35H2,1-3H3,(H,36,37,39)/t18-,22-,24-,27?/m0/s1.

What are the key properties of 2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide?

2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide has a molecular weight of 657.13 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 139433618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).