[7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C32H29F3N8O6 — CID 174233234

About [7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 174233234) has the molecular formula C32H29F3N8O6 and a molecular weight of 678.63 g/mol. Its IUPAC name is [7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

• Compound Name: [7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• PubChem CID: 174233234
• Molecular Formula: C32H29F3N8O6
• Molecular Weight: 678.63 g/mol
• Exact Mass: 678.22
• IUPAC Name: [7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N(C(=O)O)c1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c3cnccc13)cn2C1CC1
• InChI: InChI=1S/C32H29F3N8O6/c1-30(2,3)48-29(47)43(28(45)46)26-24-20(14-42(16-4-5-16)25(24)37-15-38-26)17-6-7-21(19-13-36-11-8-18(17)19)39-27(44)40-23-12-22(49-41-23)31(9-10-31)32(33,34)35/h6-8,11-16H,4-5,9-10H2,1-3H3,(H,45,46)(H2,39,40,41,44)
• InChIKey: ZWLGLIIDWMQIIP-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 177.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.63
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The IUPAC name of [7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 174233234) is [7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

What is the SMILES notation for [7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The canonical SMILES for [7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC(C)(C)OC(=O)N(C(=O)O)c1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c3cnccc13)cn2C1CC1.

What is the InChIKey of [7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The InChIKey is ZWLGLIIDWMQIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N8O6/c1-30(2,3)48-29(47)43(28(45)46)26-24-20(14-42(16-4-5-16)25(24)37-15-38-26)17-6-7-21(19-13-36-11-8-18(17)19)39-27(44)40-23-12-22(49-41-23)31(9-10-31)32(33,34)35/h6-8,11-16H,4-5,9-10H2,1-3H3,(H,45,46)(H2,39,40,41,44).

What are the key properties of [7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

[7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 678.63 g/mol, XLogP of 7.63, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 174233234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).