tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C28H28F3N7O4S — CID 58691393

About tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 58691393) has the molecular formula C28H28F3N7O4S and a molecular weight of 615.64 g/mol. Its IUPAC name is tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 58691393
• Molecular Formula: C28H28F3N7O4S
• Molecular Weight: 615.64 g/mol
• Exact Mass: 615.19
• IUPAC Name: tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NC4CCN(C(=O)OC(C)(C)C)C4)ncn3)cccc2s1
• InChI: InChI=1S/C28H28F3N7O4S/c1-15(39)34-25-37-23-19(6-5-7-20(23)43-25)41-22-12-18(32-14-33-22)17-8-9-21(28(29,30)31)36-24(17)35-16-10-11-38(13-16)26(40)42-27(2,3)4/h5-9,12,14,16H,10-11,13H2,1-4H3,(H,35,36)(H,34,37,39)
• InChIKey: KYXNRVIFPMGDPV-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 131.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.64
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 58691393) is tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NC4CCN(C(=O)OC(C)(C)C)C4)ncn3)cccc2s1.

What is the InChIKey of tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is KYXNRVIFPMGDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O4S/c1-15(39)34-25-37-23-19(6-5-7-20(23)43-25)41-22-12-18(32-14-33-22)17-8-9-21(28(29,30)31)36-24(17)35-16-10-11-38(13-16)26(40)42-27(2,3)4/h5-9,12,14,16H,10-11,13H2,1-4H3,(H,35,36)(H,34,37,39).

What are the key properties of tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 615.64 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58691393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).