6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine

C29H21F4N7 — CID 90944429

About 6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine

6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine (PubChem CID 90944429) has the molecular formula C29H21F4N7 and a molecular weight of 543.53 g/mol. Its IUPAC name is 6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine
• PubChem CID: 90944429
• Molecular Formula: C29H21F4N7
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.18
• IUPAC Name: 6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine
• SMILES: Cc1cc(C/N=N/c2ncc(F)c(-c3cccc(-c4ccccc4)n3)n2)ncc1Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H21F4N7/c1-18-13-22(34-17-26(18)37-21-10-5-9-20(14-21)29(31,32)33)15-36-40-28-35-16-23(30)27(39-28)25-12-6-11-24(38-25)19-7-3-2-4-8-19/h2-14,16-17,37H,15H2,1H3/b40-36+
• InChIKey: ISLQHOQLNJJWFN-CHJNDSEFSA-N
• XLogP: 8.09
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

The IUPAC name of 6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine (CID 90944429) is 6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine.

What is the SMILES notation for 6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

The canonical SMILES for 6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine is Cc1cc(C/N=N/c2ncc(F)c(-c3cccc(-c4ccccc4)n3)n2)ncc1Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

The InChIKey is ISLQHOQLNJJWFN-CHJNDSEFSA-N. The full InChI is InChI=1S/C29H21F4N7/c1-18-13-22(34-17-26(18)37-21-10-5-9-20(14-21)29(31,32)33)15-36-40-28-35-16-23(30)27(39-28)25-12-6-11-24(38-25)19-7-3-2-4-8-19/h2-14,16-17,37H,15H2,1H3/b40-36+.

What are the key properties of 6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine has a molecular weight of 543.53 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[5-fluoro-4-(6-phenyl-2-pyridinyl)pyrimidin-2-yl]diazenyl]methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine is sourced from PubChem (CID 90944429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).