(1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C25H27F3N6O5 — CID 130256925

About (1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 130256925) has the molecular formula C25H27F3N6O5 and a molecular weight of 548.52 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 130256925
• Molecular Formula: C25H27F3N6O5
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.20
• IUPAC Name: (1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: [H]/N=C(\C(C)=O)c1cc(OCc2ncccn2)ccc1NCC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NCCOC(F)(F)F
• InChI: InChI=1S/C25H27F3N6O5/c1-14(35)23(29)17-11-16(38-13-21-30-5-2-6-31-21)3-4-18(17)33-12-22(36)34-19-9-15(19)10-20(34)24(37)32-7-8-39-25(26,27)28/h2-6,11,15,19-20,29,33H,7-10,12-13H2,1H3,(H,32,37)/b29-23+/t15-,19-,20+/m1/s1
• InChIKey: CLDLZGBRHLQDBX-MESKNLHWSA-N
• XLogP: 2.07
• TPSA: 146.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 130256925) is (1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is [H]/N=C(\C(C)=O)c1cc(OCc2ncccn2)ccc1NCC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NCCOC(F)(F)F.

What is the InChIKey of (1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is CLDLZGBRHLQDBX-MESKNLHWSA-N. The full InChI is InChI=1S/C25H27F3N6O5/c1-14(35)23(29)17-11-16(38-13-21-30-5-2-6-31-21)3-4-18(17)33-12-22(36)34-19-9-15(19)10-20(34)24(37)32-7-8-39-25(26,27)28/h2-6,11,15,19-20,29,33H,7-10,12-13H2,1H3,(H,32,37)/b29-23+/t15-,19-,20+/m1/s1.

What are the key properties of (1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 548.52 g/mol, XLogP of 2.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[2-(2-oxopropanimidoyl)-4-(pyrimidin-2-ylmethoxy)anilino]acetyl]-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 130256925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).