tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C23H33FN4O4 — CID 165118807

About tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 165118807) has the molecular formula C23H33FN4O4 and a molecular weight of 448.54 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 165118807
• Molecular Formula: C23H33FN4O4
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.25
• IUPAC Name: tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: Cc1cc(C2=CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)c(F)cc1N
• InChI: InChI=1S/C23H33FN4O4/c1-14-12-16(17(24)13-18(14)25)15-8-10-28(11-9-15)19(26-20(29)31-22(2,3)4)27-21(30)32-23(5,6)7/h8,12-13H,9-11,25H2,1-7H3,(H,26,27,29,30)
• InChIKey: FQURRIYOKVZKDW-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 106.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 165118807) is tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is Cc1cc(C2=CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)c(F)cc1N.

What is the InChIKey of tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is FQURRIYOKVZKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O4/c1-14-12-16(17(24)13-18(14)25)15-8-10-28(11-9-15)19(26-20(29)31-22(2,3)4)27-21(30)32-23(5,6)7/h8,12-13H,9-11,25H2,1-7H3,(H,26,27,29,30).

What are the key properties of tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 448.54 g/mol, XLogP of 4.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 165118807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).