methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate

C33H37FN4O7 — CID 171832146

About methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate

methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate (PubChem CID 171832146) has the molecular formula C33H37FN4O7 and a molecular weight of 620.68 g/mol. Its IUPAC name is methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate
• PubChem CID: 171832146
• Molecular Formula: C33H37FN4O7
• Molecular Weight: 620.68 g/mol
• Exact Mass: 620.26
• IUPAC Name: methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate
• SMILES: COC(=O)c1ccc(Nc2cc(NC(=O)OC(C)(C)C)cc(C(=O)N(C(=O)OC(C)(C)C)C3Cc4ccccc4C3)n2)c(F)c1
• InChI: InChI=1S/C33H37FN4O7/c1-32(2,3)44-30(41)35-22-17-26(37-27(18-22)36-25-13-12-21(16-24(25)34)29(40)43-7)28(39)38(31(42)45-33(4,5)6)23-14-19-10-8-9-11-20(19)15-23/h8-13,16-18,23H,14-15H2,1-7H3,(H2,35,36,37,41)
• InChIKey: OVCXYBGHSHTZKL-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 136.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate?

The IUPAC name of methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate (CID 171832146) is methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate.

What is the SMILES notation for methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate?

The canonical SMILES for methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate is COC(=O)c1ccc(Nc2cc(NC(=O)OC(C)(C)C)cc(C(=O)N(C(=O)OC(C)(C)C)C3Cc4ccccc4C3)n2)c(F)c1.

What is the InChIKey of methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate?

The InChIKey is OVCXYBGHSHTZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O7/c1-32(2,3)44-30(41)35-22-17-26(37-27(18-22)36-25-13-12-21(16-24(25)34)29(40)43-7)28(39)38(31(42)45-33(4,5)6)23-14-19-10-8-9-11-20(19)15-23/h8-13,16-18,23H,14-15H2,1-7H3,(H2,35,36,37,41).

What are the key properties of methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate?

methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate has a molecular weight of 620.68 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[2,3-dihydro-1H-inden-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]amino]-3-fluorobenzoate is sourced from PubChem (CID 171832146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).