1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid

C23H27ClF3N7O4S — CID 90465608

About 1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid

1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid (PubChem CID 90465608) has the molecular formula C23H27ClF3N7O4S and a molecular weight of 590.03 g/mol. Its IUPAC name is 1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: 1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid
• PubChem CID: 90465608
• Molecular Formula: C23H27ClF3N7O4S
• Molecular Weight: 590.03 g/mol
• Exact Mass: 589.15
• IUPAC Name: 1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid
• SMILES: CC(CNc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2cc(Cl)cc(NS(=O)(=O)C(F)(F)CF)c2)n1)NC(=O)O
• InChI: InChI=1S/C23H27ClF3N7O4S/c1-12(30-21(35)36)10-29-20-28-6-5-16(31-20)18-17(32-19(33-18)22(2,3)4)13-7-14(24)9-15(8-13)34-39(37,38)23(26,27)11-25/h5-9,12,30,34H,10-11H2,1-4H3,(H,32,33)(H,35,36)(H,28,29,31)
• InChIKey: PZOKWFCWURWRIA-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 161.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.03
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?

The IUPAC name of 1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid (CID 90465608) is 1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid.

What is the SMILES notation for 1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?

The canonical SMILES for 1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid is CC(CNc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2cc(Cl)cc(NS(=O)(=O)C(F)(F)CF)c2)n1)NC(=O)O.

What is the InChIKey of 1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?

The InChIKey is PZOKWFCWURWRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N7O4S/c1-12(30-21(35)36)10-29-20-28-6-5-16(31-20)18-17(32-19(33-18)22(2,3)4)13-7-14(24)9-15(8-13)34-39(37,38)23(26,27)11-25/h5-9,12,30,34H,10-11H2,1-4H3,(H,32,33)(H,35,36)(H,28,29,31).

What are the key properties of 1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?

1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid has a molecular weight of 590.03 g/mol, XLogP of 4.86, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-tert-butyl-4-[3-chloro-5-(1,1,2-trifluoroethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid is sourced from PubChem (CID 90465608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).