2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C57H35F8N10O4+ — CID 123927950

About 2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 123927950) has the molecular formula C57H35F8N10O4+ and a molecular weight of 1075.96 g/mol. Its IUPAC name is 2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
• PubChem CID: 123927950
• Molecular Formula: C57H35F8N10O4+
• Molecular Weight: 1075.96 g/mol
• Exact Mass: 1075.27
• IUPAC Name: 2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(-c2ccc(CO)cn2)cnc1-c1ccccc1)c1cc(-c2ncc(-[n+]3cc(Oc4ccccn4)cc(NC(=O)c4cc(-c5ncccn5)c(C(F)(F)F)cc4F)c3-c3ccccc3)cn2)c(C(F)(F)F)cc1F
• InChI: InChI=1S/C57H34F8N10O4/c58-44-25-43(57(63,64)65)39(23-40(44)54(77)73-47-20-35(46-16-15-32(31-76)26-69-46)27-70-50(47)33-10-3-1-4-11-33)53-71-28-36(29-72-53)75-30-37(79-49-14-7-8-17-66-49)21-48(51(75)34-12-5-2-6-13-34)74-55(78)41-22-38(52-67-18-9-19-68-52)42(24-45(41)59)56(60,61)62/h1-30,76H,31H2,(H-,73,74,77,78)/p+1
• InChIKey: UWWZIWGJSZUGIT-UHFFFAOYSA-O
• XLogP: 12.17
• TPSA: 181.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.96
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 123927950) is 2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2ccc(CO)cn2)cnc1-c1ccccc1)c1cc(-c2ncc(-[n+]3cc(Oc4ccccn4)cc(NC(=O)c4cc(-c5ncccn5)c(C(F)(F)F)cc4F)c3-c3ccccc3)cn2)c(C(F)(F)F)cc1F.

What is the InChIKey of 2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The InChIKey is UWWZIWGJSZUGIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H34F8N10O4/c58-44-25-43(57(63,64)65)39(23-40(44)54(77)73-47-20-35(46-16-15-32(31-76)26-69-46)27-70-50(47)33-10-3-1-4-11-33)53-71-28-36(29-72-53)75-30-37(79-49-14-7-8-17-66-49)21-48(51(75)34-12-5-2-6-13-34)74-55(78)41-22-38(52-67-18-9-19-68-52)42(24-45(41)59)56(60,61)62/h1-30,76H,31H2,(H-,73,74,77,78)/p+1.

What are the key properties of 2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 1075.96 g/mol, XLogP of 12.17, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 123927950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).