6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione

C23H18ClF3N8O2 — CID 175989846

About 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 175989846) has the molecular formula C23H18ClF3N8O2 and a molecular weight of 533.92 g/mol. Its IUPAC name is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione
• PubChem CID: 175989846
• Molecular Formula: C23H18ClF3N8O2
• Molecular Weight: 533.92 g/mol
• Exact Mass: 533.14
• IUPAC Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione
• SMILES: [2H]C([2H])([2H])n1cnc(Cn2c(=O)cc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
• InChI: InChI=1S/C23H18ClF3N8O2/c1-32-8-13-4-19(14(24)5-18(13)30-32)29-21-7-22(36)35(10-20-28-11-33(2)31-20)23(37)34(21)9-12-3-16(26)17(27)6-15(12)25/h3-8,11,29H,9-10H2,1-2H3/i2D3
• InChIKey: LHWFSCKGLKPNMS-BMSJAHLVSA-N
• XLogP: 2.94
• TPSA: 104.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.92
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione (CID 175989846) is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione is [2H]C([2H])([2H])n1cnc(Cn2c(=O)cc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1.

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

The InChIKey is LHWFSCKGLKPNMS-BMSJAHLVSA-N. The full InChI is InChI=1S/C23H18ClF3N8O2/c1-32-8-13-4-19(14(24)5-18(13)30-32)29-21-7-22(36)35(10-20-28-11-33(2)31-20)23(37)34(21)9-12-3-16(26)17(27)6-15(12)25/h3-8,11,29H,9-10H2,1-2H3/i2D3.

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

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 533.92 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 175989846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).