6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione

C23H14BrClF3N7O2 — CID 170023426

About 6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione

6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 170023426) has the molecular formula C23H14BrClF3N7O2 and a molecular weight of 592.76 g/mol. Its IUPAC name is 6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 170023426
• Molecular Formula: C23H14BrClF3N7O2
• Molecular Weight: 592.76 g/mol
• Exact Mass: 591.00
• IUPAC Name: 6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• SMILES: Cn1cc2cc(Nc3nc(=O)n(-c4cncc(Cl)c4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Br)cc2n1
• InChI: InChI=1S/C23H14BrClF3N7O2/c1-33-9-12-3-20(15(24)5-19(12)32-33)30-21-31-22(36)35(14-4-13(25)7-29-8-14)23(37)34(21)10-11-2-17(27)18(28)6-16(11)26/h2-9H,10H2,1H3,(H,30,31,36)
• InChIKey: CUWQMXDFLAWVDS-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 99.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The IUPAC name of 6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 170023426) is 6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is Cn1cc2cc(Nc3nc(=O)n(-c4cncc(Cl)c4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Br)cc2n1.

What is the InChIKey of 6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The InChIKey is CUWQMXDFLAWVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrClF3N7O2/c1-33-9-12-3-20(15(24)5-19(12)32-33)30-21-31-22(36)35(14-4-13(25)7-29-8-14)23(37)34(21)10-11-2-17(27)18(28)6-16(11)26/h2-9H,10H2,1H3,(H,30,31,36).

What are the key properties of 6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 592.76 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 170023426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).