tert-butyl N-[7-cyclopropyl-5-[7-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C41H48F3N7O7 — CID 171090769

About tert-butyl N-[7-cyclopropyl-5-[7-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[7-cyclopropyl-5-[7-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171090769) has the molecular formula C41H48F3N7O7 and a molecular weight of 807.87 g/mol. Its IUPAC name is tert-butyl N-[7-cyclopropyl-5-[7-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-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-[7-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 171090769
• Molecular Formula: C41H48F3N7O7
• Molecular Weight: 807.87 g/mol
• Exact Mass: 807.36
• IUPAC Name: tert-butyl N-[7-cyclopropyl-5-[7-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CN1CCC(Oc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c45)c4c3OCC4)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C41H48F3N7O7/c1-39(2,3)57-37(53)51(38(54)58-40(4,5)6)35-32-28(21-50(24-9-10-24)34(32)45-22-46-35)26-11-12-30(33-27(26)16-19-55-33)48-36(52)47-23-8-13-31(29(20-23)41(42,43)44)56-25-14-17-49(7)18-15-25/h8,11-13,20-22,24-25H,9-10,14-19H2,1-7H3,(H2,47,48,52)
• InChIKey: WLEUESUYTXZPEH-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 149.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.87
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-cyclopropyl-5-[7-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-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-[7-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171090769) is tert-butyl N-[7-cyclopropyl-5-[7-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-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-[7-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-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-[7-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN1CCC(Oc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c45)c4c3OCC4)cc2C(F)(F)F)CC1.

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

The InChIKey is WLEUESUYTXZPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F3N7O7/c1-39(2,3)57-37(53)51(38(54)58-40(4,5)6)35-32-28(21-50(24-9-10-24)34(32)45-22-46-35)26-11-12-30(33-27(26)16-19-55-33)48-36(52)47-23-8-13-31(29(20-23)41(42,43)44)56-25-14-17-49(7)18-15-25/h8,11-13,20-22,24-25H,9-10,14-19H2,1-7H3,(H2,47,48,52).

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

tert-butyl N-[7-cyclopropyl-5-[7-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 807.87 g/mol, XLogP of 9.18, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-cyclopropyl-5-[7-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171090769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).