5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide

C31H34F3N5O7 — CID 123291206

About 5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide

5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide (PubChem CID 123291206) has the molecular formula C31H34F3N5O7 and a molecular weight of 645.64 g/mol. Its IUPAC name is 5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide
• PubChem CID: 123291206
• Molecular Formula: C31H34F3N5O7
• Molecular Weight: 645.64 g/mol
• Exact Mass: 645.24
• IUPAC Name: 5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide
• SMILES: O=C(NCCOCCOCCNC(=O)C1CC2C(O)C(O)C12)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
• InChI: InChI=1S/C31H34F3N5O7/c32-31(33,34)46-21-6-4-20(5-7-21)39-25-16-24(37-17-38-25)18-2-1-3-19(14-18)29(42)35-8-10-44-12-13-45-11-9-36-30(43)23-15-22-26(23)28(41)27(22)40/h1-7,14,16-17,22-23,26-28,40-41H,8-13,15H2,(H,35,42)(H,36,43)(H,37,38,39)
• InChIKey: GULXTSSOTPJMHC-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 164.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.64
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide?

The IUPAC name of 5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide (CID 123291206) is 5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide.

What is the SMILES notation for 5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide?

The canonical SMILES for 5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide is O=C(NCCOCCOCCNC(=O)C1CC2C(O)C(O)C12)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.

What is the InChIKey of 5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide?

The InChIKey is GULXTSSOTPJMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O7/c32-31(33,34)46-21-6-4-20(5-7-21)39-25-16-24(37-17-38-25)18-2-1-3-19(14-18)29(42)35-8-10-44-12-13-45-11-9-36-30(43)23-15-22-26(23)28(41)27(22)40/h1-7,14,16-17,22-23,26-28,40-41H,8-13,15H2,(H,35,42)(H,36,43)(H,37,38,39).

What are the key properties of 5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide?

5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide has a molecular weight of 645.64 g/mol, XLogP of 2.65, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide is sourced from PubChem (CID 123291206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).