N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide

C25H22F5N3O5 — CID 162616908

About N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide

N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide (PubChem CID 162616908) has the molecular formula C25H22F5N3O5 and a molecular weight of 539.46 g/mol. Its IUPAC name is N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide
• PubChem CID: 162616908
• Molecular Formula: C25H22F5N3O5
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.15
• IUPAC Name: N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide
• SMILES: COc1c(Oc2ccc(C3CCC3)c(F)c2C(=O)Nc2ccnc(C(N)O)c2)ccc(OC(F)(F)F)c1F
• InChI: InChI=1S/C25H22F5N3O5/c1-36-22-18(8-7-17(21(22)27)38-25(28,29)30)37-16-6-5-14(12-3-2-4-12)20(26)19(16)24(35)33-13-9-10-32-15(11-13)23(31)34/h5-12,23,34H,2-4,31H2,1H3,(H,32,33,35)
• InChIKey: OQNNBLKQCIHHEO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 115.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide?

The IUPAC name of N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide (CID 162616908) is N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide.

What is the SMILES notation for N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide?

The canonical SMILES for N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide is COc1c(Oc2ccc(C3CCC3)c(F)c2C(=O)Nc2ccnc(C(N)O)c2)ccc(OC(F)(F)F)c1F.

What is the InChIKey of N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide?

The InChIKey is OQNNBLKQCIHHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N3O5/c1-36-22-18(8-7-17(21(22)27)38-25(28,29)30)37-16-6-5-14(12-3-2-4-12)20(26)19(16)24(35)33-13-9-10-32-15(11-13)23(31)34/h5-12,23,34H,2-4,31H2,1H3,(H,32,33,35).

What are the key properties of N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide?

N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide has a molecular weight of 539.46 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-cyclobutyl-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide is sourced from PubChem (CID 162616908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).