[5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate

C27H19F5N6O4 — CID 169249798

About [5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate

[5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate (PubChem CID 169249798) has the molecular formula C27H19F5N6O4 and a molecular weight of 586.48 g/mol. Its IUPAC name is [5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate.

Molecular Properties

• Compound Name: [5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate
• PubChem CID: 169249798
• Molecular Formula: C27H19F5N6O4
• Molecular Weight: 586.48 g/mol
• Exact Mass: 586.14
• IUPAC Name: [5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate
• SMILES: Cc1c(Oc2ncc(C(F)(F)F)c(C)c2-c2cc(=O)c3c(-n4nccc4CN)nccc3n2OC=O)ccc(F)c1F
• InChI: InChI=1S/C27H19F5N6O4/c1-13-16(27(30,31)32)11-35-26(42-21-4-3-17(28)24(29)14(21)2)22(13)19-9-20(40)23-18(38(19)41-12-39)6-7-34-25(23)37-15(10-33)5-8-36-37/h3-9,11-12H,10,33H2,1-2H3
• InChIKey: BUJWZRZIITVBQN-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 127.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.48
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate?

The IUPAC name of [5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate (CID 169249798) is [5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate.

What is the SMILES notation for [5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate?

The canonical SMILES for [5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate is Cc1c(Oc2ncc(C(F)(F)F)c(C)c2-c2cc(=O)c3c(-n4nccc4CN)nccc3n2OC=O)ccc(F)c1F.

What is the InChIKey of [5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate?

The InChIKey is BUJWZRZIITVBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N6O4/c1-13-16(27(30,31)32)11-35-26(42-21-4-3-17(28)24(29)14(21)2)22(13)19-9-20(40)23-18(38(19)41-12-39)6-7-34-25(23)37-15(10-33)5-8-36-37/h3-9,11-12H,10,33H2,1-2H3.

What are the key properties of [5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate?

[5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate has a molecular weight of 586.48 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-(aminomethyl)pyrazol-1-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,6-naphthyridin-1-yl] formate is sourced from PubChem (CID 169249798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).