2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide

C21H17ClF3N7O3 — CID 162533923

IUPAC2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)nc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C21H17ClF3N7O3/c1-26-17(33)9-32-20(34)28-19(27-16-5-11-8-30(2)29-15(11)6-12(16)22)31(21(32)35)7-10-3-13(23)18(25)14(24)4-10/h3-6,8H,7,9H2,1-2H3,(H,26,33)(H,27,28,34)
InChIKeyXAGVUVLRKSMPAA-UHFFFAOYSA-N
MW507.86 g/mol
LogP1.90
Rot. Bonds6

About 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide

2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide (PubChem CID 162533923) has the molecular formula C21H17ClF3N7O3 and a molecular weight of 507.86 g/mol. Its IUPAC name is 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide
PubChem CID162533923
Molecular FormulaC21H17ClF3N7O3
Molecular Weight507.86 g/mol
Exact Mass507.10
IUPAC Name2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)nc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C21H17ClF3N7O3/c1-26-17(33)9-32-20(34)28-19(27-16-5-11-8-30(2)29-15(11)6-12(16)22)31(21(32)35)7-10-3-13(23)18(25)14(24)4-10/h3-6,8H,7,9H2,1-2H3,(H,26,33)(H,27,28,34)
InChIKeyXAGVUVLRKSMPAA-UHFFFAOYSA-N
XLogP1.90
TPSA115.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.86
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide (CID 162533923) is 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide is CNC(=O)Cn1c(=O)nc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)c(F)c2)c1=O.
What is the InChIKey of 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide?
The InChIKey is XAGVUVLRKSMPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N7O3/c1-26-17(33)9-32-20(34)28-19(27-16-5-11-8-30(2)29-15(11)6-12(16)22)31(21(32)35)7-10-3-13(23)18(25)14(24)4-10/h3-6,8H,7,9H2,1-2H3,(H,26,33)(H,27,28,34).
What are the key properties of 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide?
2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide has a molecular weight of 507.86 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 162533923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).