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

C22H17ClF3N7O3 — CID 170677020

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

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2,5-dideuterio-2,3-dihydro-1,3-oxazol-4-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 170677020) has the molecular formula C22H17ClF3N7O3 and a molecular weight of 521.88 g/mol. Its IUPAC name is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2,5-dideuterio-2,3-dihydro-1,3-oxazol-4-yl)methyl]-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-[(2,5-dideuterio-2,3-dihydro-1,3-oxazol-4-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 170677020
• Molecular Formula: C22H17ClF3N7O3
• Molecular Weight: 521.88 g/mol
• Exact Mass: 521.12
• IUPAC Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2,5-dideuterio-2,3-dihydro-1,3-oxazol-4-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• SMILES: [2H]C1=C(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)NC([2H])O1
• InChI: InChI=1S/C22H17ClF3N7O3/c1-31-6-12-3-19(14(23)4-18(12)30-31)28-20-29-21(34)33(8-13-9-36-10-27-13)22(35)32(20)7-11-2-16(25)17(26)5-15(11)24/h2-6,9,27H,7-8,10H2,1H3,(H,28,29,34)/i9D,10D
• InChIKey: TWJJEODRSZFXOL-QDRJLNDYSA-N
• XLogP: 2.57
• TPSA: 108.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.88
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
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-[(2,5-dideuterio-2,3-dihydro-1,3-oxazol-4-yl)methyl]-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-[(2,5-dideuterio-2,3-dihydro-1,3-oxazol-4-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 170677020) is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2,5-dideuterio-2,3-dihydro-1,3-oxazol-4-yl)methyl]-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-[(2,5-dideuterio-2,3-dihydro-1,3-oxazol-4-yl)methyl]-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-[(2,5-dideuterio-2,3-dihydro-1,3-oxazol-4-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is [2H]C1=C(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)NC([2H])O1.

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

The InChIKey is TWJJEODRSZFXOL-QDRJLNDYSA-N. The full InChI is InChI=1S/C22H17ClF3N7O3/c1-31-6-12-3-19(14(23)4-18(12)30-31)28-20-29-21(34)33(8-13-9-36-10-27-13)22(35)32(20)7-11-2-16(25)17(26)5-15(11)24/h2-6,9,27H,7-8,10H2,1H3,(H,28,29,34)/i9D,10D.

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

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2,5-dideuterio-2,3-dihydro-1,3-oxazol-4-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 521.88 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 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-[(2,5-dideuterio-2,3-dihydro-1,3-oxazol-4-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 170677020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).