tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate

C24H27F3N6O5S2 — CID 140568798

About tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate

tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate (PubChem CID 140568798) has the molecular formula C24H27F3N6O5S2 and a molecular weight of 600.65 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate
• PubChem CID: 140568798
• Molecular Formula: C24H27F3N6O5S2
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.14
• IUPAC Name: tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCN(S(=O)(=O)NC(=O)OC(C)(C)C)C3)s2)c1
• InChI: InChI=1S/C24H27F3N6O5S2/c1-14-9-15(11-16(10-14)30-20-28-7-5-18(31-20)24(25,26)27)17-12-29-19(39-17)23(35)6-8-33(13-23)40(36,37)32-21(34)38-22(2,3)4/h5,7,9-12,35H,6,8,13H2,1-4H3,(H,32,34)(H,28,30,31)
• InChIKey: NIYPFBJKJRTEEP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate?

The IUPAC name of tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate (CID 140568798) is tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate.

What is the SMILES notation for tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate?

The canonical SMILES for tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCN(S(=O)(=O)NC(=O)OC(C)(C)C)C3)s2)c1.

What is the InChIKey of tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate?

The InChIKey is NIYPFBJKJRTEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O5S2/c1-14-9-15(11-16(10-14)30-20-28-7-5-18(31-20)24(25,26)27)17-12-29-19(39-17)23(35)6-8-33(13-23)40(36,37)32-21(34)38-22(2,3)4/h5,7,9-12,35H,6,8,13H2,1-4H3,(H,32,34)(H,28,30,31).

What are the key properties of tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate?

tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate has a molecular weight of 600.65 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 140568798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).