[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid

C27H22F3N7O3S — CID 66913136

About [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid

[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid (PubChem CID 66913136) has the molecular formula C27H22F3N7O3S and a molecular weight of 581.58 g/mol. Its IUPAC name is [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid
• PubChem CID: 66913136
• Molecular Formula: C27H22F3N7O3S
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.15
• IUPAC Name: [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid
• SMILES: Cc1cn(-c2cc(N(c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)S(=O)(=O)O)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C27H22F3N7O3S/c1-17-5-6-21(13-25(17)35-26-32-9-7-24(34-26)19-4-3-8-31-14-19)37(41(38,39)40)23-11-20(27(28,29)30)10-22(12-23)36-15-18(2)33-16-36/h3-16H,1-2H3,(H,32,34,35)(H,38,39,40)
• InChIKey: ALLVDQQCBFKJML-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 126.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid?

The IUPAC name of [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid (CID 66913136) is [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid.

What is the SMILES notation for [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid?

The canonical SMILES for [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid is Cc1cn(-c2cc(N(c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)S(=O)(=O)O)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid?

The InChIKey is ALLVDQQCBFKJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O3S/c1-17-5-6-21(13-25(17)35-26-32-9-7-24(34-26)19-4-3-8-31-14-19)37(41(38,39)40)23-11-20(27(28,29)30)10-22(12-23)36-15-18(2)33-16-36/h3-16H,1-2H3,(H,32,34,35)(H,38,39,40).

What are the key properties of [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid?

[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid has a molecular weight of 581.58 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamic acid is sourced from PubChem (CID 66913136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).