[2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate

C36H39FN6O7 — CID 18400044

About [2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate

[2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate (PubChem CID 18400044) has the molecular formula C36H39FN6O7 and a molecular weight of 686.74 g/mol. Its IUPAC name is [2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate.

Molecular Properties

• Compound Name: [2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate
• PubChem CID: 18400044
• Molecular Formula: C36H39FN6O7
• Molecular Weight: 686.74 g/mol
• Exact Mass: 686.29
• IUPAC Name: [2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate
• SMILES: CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1OC(=O)c1cccc(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1
• InChI: InChI=1S/C36H39FN6O7/c1-7-27(44)23-12-13-25(37)29(24-16-26(24)41-34(47)42-28-14-11-20(17-38)18-39-28)31(23)49-33(46)21-9-8-10-22(15-21)40-32(45)30(19(2)3)43-35(48)50-36(4,5)6/h8-15,18-19,24,26,30H,7,16H2,1-6H3,(H,40,45)(H,43,48)(H2,39,41,42,47)
• InChIKey: UTCZQWOANZCJKX-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 188.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate?

The IUPAC name of [2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate (CID 18400044) is [2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate.

What is the SMILES notation for [2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate?

The canonical SMILES for [2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate is CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1OC(=O)c1cccc(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1.

What is the InChIKey of [2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate?

The InChIKey is UTCZQWOANZCJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6O7/c1-7-27(44)23-12-13-25(37)29(24-16-26(24)41-34(47)42-28-14-11-20(17-38)18-39-28)31(23)49-33(46)21-9-8-10-22(15-21)40-32(45)30(19(2)3)43-35(48)50-36(4,5)6/h8-15,18-19,24,26,30H,7,16H2,1-6H3,(H,40,45)(H,43,48)(H2,39,41,42,47).

What are the key properties of [2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate?

[2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate has a molecular weight of 686.74 g/mol, XLogP of 6.07, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate is sourced from PubChem (CID 18400044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).