3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide

C26H26F4N8O2 — CID 173349079

About 3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide

3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide (PubChem CID 173349079) has the molecular formula C26H26F4N8O2 and a molecular weight of 558.54 g/mol. Its IUPAC name is 3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide
• PubChem CID: 173349079
• Molecular Formula: C26H26F4N8O2
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.21
• IUPAC Name: 3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1nc(-c2cnn(CCCCO)c2)ccc1Nc1nc(Nc2ccc(C)cc2F)ncc1C(F)(F)F
• InChI: InChI=1S/C26H26F4N8O2/c1-15-5-6-20(18(27)11-15)36-25-32-13-17(26(28,29)30)23(37-25)35-21-8-7-19(34-22(21)24(40)31-2)16-12-33-38(14-16)9-3-4-10-39/h5-8,11-14,39H,3-4,9-10H2,1-2H3,(H,31,40)(H2,32,35,36,37)
• InChIKey: JHNRGACHGCSSRG-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 129.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide (CID 173349079) is 3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1nc(-c2cnn(CCCCO)c2)ccc1Nc1nc(Nc2ccc(C)cc2F)ncc1C(F)(F)F.

What is the InChIKey of 3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is JHNRGACHGCSSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N8O2/c1-15-5-6-20(18(27)11-15)36-25-32-13-17(26(28,29)30)23(37-25)35-21-8-7-19(34-22(21)24(40)31-2)16-12-33-38(14-16)9-3-4-10-39/h5-8,11-14,39H,3-4,9-10H2,1-2H3,(H,31,40)(H2,32,35,36,37).

What are the key properties of 3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide?

3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 558.54 g/mol, XLogP of 4.82, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 173349079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).