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

C22H15ClF3N7O3 — CID 170676996

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

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,2-oxazol-3-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 170676996) has the molecular formula C22H15ClF3N7O3 and a molecular weight of 517.86 g/mol. Its IUPAC name is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,2-oxazol-3-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,2-oxazol-3-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 170676996
• Molecular Formula: C22H15ClF3N7O3
• Molecular Weight: 517.86 g/mol
• Exact Mass: 517.09
• IUPAC Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,2-oxazol-3-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• SMILES: Cn1cc2cc(Nc3nc(=O)n(Cc4ccon4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
• InChI: InChI=1S/C22H15ClF3N7O3/c1-31-8-12-5-19(14(23)6-18(12)29-31)27-20-28-21(34)33(10-13-2-3-36-30-13)22(35)32(20)9-11-4-16(25)17(26)7-15(11)24/h2-8H,9-10H2,1H3,(H,27,28,34)
• InChIKey: UMTZWVLTDNCJJO-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 112.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.86
LogP ≤ 5	3.19
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-(1,2-oxazol-3-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,2-oxazol-3-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 170676996) is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,2-oxazol-3-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

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

The canonical SMILES for 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,2-oxazol-3-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is Cn1cc2cc(Nc3nc(=O)n(Cc4ccon4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1.

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

The InChIKey is UMTZWVLTDNCJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N7O3/c1-31-8-12-5-19(14(23)6-18(12)29-31)27-20-28-21(34)33(10-13-2-3-36-30-13)22(35)32(20)9-11-4-16(25)17(26)7-15(11)24/h2-8H,9-10H2,1H3,(H,27,28,34).

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

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,2-oxazol-3-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 517.86 g/mol, XLogP of 3.19, 6 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-(1,2-oxazol-3-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 170676996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).