tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C33H34F3N9O7 — CID 171090989

About tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171090989) has the molecular formula C33H34F3N9O7 and a molecular weight of 725.68 g/mol. Its IUPAC name is tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 171090989
• Molecular Formula: C33H34F3N9O7
• Molecular Weight: 725.68 g/mol
• Exact Mass: 725.25
• IUPAC Name: tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c3nonc13)cn2C1CC1
• InChI: InChI=1S/C33H34F3N9O7/c1-30(2,3)49-28(47)45(29(48)50-31(4,5)6)26-22-18(14-44(16-7-8-16)25(22)37-15-38-26)17-9-10-19(24-23(17)42-52-43-24)39-27(46)40-21-13-20(51-41-21)32(11-12-32)33(34,35)36/h9-10,13-16H,7-8,11-12H2,1-6H3,(H2,39,40,41,46)
• InChIKey: XHTJEAOLKFYKLX-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 192.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.68
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171090989) is tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c3nonc13)cn2C1CC1.

What is the InChIKey of tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is XHTJEAOLKFYKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N9O7/c1-30(2,3)49-28(47)45(29(48)50-31(4,5)6)26-22-18(14-44(16-7-8-16)25(22)37-15-38-26)17-9-10-19(24-23(17)42-52-43-24)39-27(46)40-21-13-20(51-41-21)32(11-12-32)33(34,35)36/h9-10,13-16H,7-8,11-12H2,1-6H3,(H2,39,40,41,46).

What are the key properties of tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 725.68 g/mol, XLogP of 7.87, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171090989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).