N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide

C52H48F6N6O8 — CID 135139020

About N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide

N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide (PubChem CID 135139020) has the molecular formula C52H48F6N6O8 and a molecular weight of 998.98 g/mol. Its IUPAC name is N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
• PubChem CID: 135139020
• Molecular Formula: C52H48F6N6O8
• Molecular Weight: 998.98 g/mol
• Exact Mass: 998.34
• IUPAC Name: N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
• SMILES: Cc1ncc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1cc(OCCOCc2ccc(NC(=O)c3ccnc(C(F)(F)F)c3)cc2-c2cc(C3(O)COC3)cc(C3(F)COC3)c2)nc(C2(CF)COC2)c1
• InChI: InChI=1S/C52H48F6N6O8/c1-30-40(20-39(21-61-30)63-47(66)31-6-8-59-42(14-31)48(2,3)54)35-16-43(49(23-53)24-69-25-49)64-45(17-35)72-11-10-68-22-33-4-5-38(62-46(65)32-7-9-60-44(15-32)52(56,57)58)19-41(33)34-12-36(50(55)26-70-27-50)18-37(13-34)51(67)28-71-29-51/h4-9,12-21,67H,10-11,22-29H2,1-3H3,(H,62,65)(H,63,66)
• InChIKey: MZVNFASTOUTZIW-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 176.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.98
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?

The IUPAC name of N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide (CID 135139020) is N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide.

What is the SMILES notation for N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1cc(OCCOCc2ccc(NC(=O)c3ccnc(C(F)(F)F)c3)cc2-c2cc(C3(O)COC3)cc(C3(F)COC3)c2)nc(C2(CF)COC2)c1.

What is the InChIKey of N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?

The InChIKey is MZVNFASTOUTZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48F6N6O8/c1-30-40(20-39(21-61-30)63-47(66)31-6-8-59-42(14-31)48(2,3)54)35-16-43(49(23-53)24-69-25-49)64-45(17-35)72-11-10-68-22-33-4-5-38(62-46(65)32-7-9-60-44(15-32)52(56,57)58)19-41(33)34-12-36(50(55)26-70-27-50)18-37(13-34)51(67)28-71-29-51/h4-9,12-21,67H,10-11,22-29H2,1-3H3,(H,62,65)(H,63,66).

What are the key properties of N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?

N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide has a molecular weight of 998.98 g/mol, XLogP of 8.88, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[3-(fluoromethyl)oxetan-3-yl]-6-[2-[[2-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methoxy]ethoxy]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 135139020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).