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

C29H30F3N7O4S — CID 58691378

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

tert-butyl 3-[[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 58691378) has the molecular formula C29H30F3N7O4S and a molecular weight of 629.67 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]methyl]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]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 58691378
• Molecular Formula: C29H30F3N7O4S
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.20
• IUPAC Name: tert-butyl 3-[[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NCC4CCN(C(=O)OC(C)(C)C)C4)ncn3)cccc2s1
• InChI: InChI=1S/C29H30F3N7O4S/c1-16(40)36-26-38-24-20(6-5-7-21(24)44-26)42-23-12-19(34-15-35-23)18-8-9-22(29(30,31)32)37-25(18)33-13-17-10-11-39(14-17)27(41)43-28(2,3)4/h5-9,12,15,17H,10-11,13-14H2,1-4H3,(H,33,37)(H,36,38,40)
• InChIKey: QZNXQGWZMKCBCR-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 131.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	6.59
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]methyl]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]methyl]pyrrolidine-1-carboxylate (CID 58691378) is tert-butyl 3-[[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]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]methyl]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]methyl]pyrrolidine-1-carboxylate is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NCC4CCN(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]methyl]pyrrolidine-1-carboxylate?

The InChIKey is QZNXQGWZMKCBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O4S/c1-16(40)36-26-38-24-20(6-5-7-21(24)44-26)42-23-12-19(34-15-35-23)18-8-9-22(29(30,31)32)37-25(18)33-13-17-10-11-39(14-17)27(41)43-28(2,3)4/h5-9,12,15,17H,10-11,13-14H2,1-4H3,(H,33,37)(H,36,38,40).

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]methyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[[[3-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 629.67 g/mol, XLogP of 6.59, 7 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]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58691378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).