[2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate

C25H21ClF3N9O4 — CID 176780391

IUPAC[2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate
SMILES[2H]C([2H])(c1ncn(C)n1)n1c(=O)n(COC(C)=O)/c(=N\c2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O
InChIInChI=1S/C25H21ClF3N9O4/c1-13(39)42-12-38-23(31-21-5-15-8-34(2)32-20(15)6-16(21)26)36(9-14-4-18(28)19(29)7-17(14)27)24(40)37(25(38)41)10-22-30-11-35(3)33-22/h4-8,11H,9-10,12H2,1-3H3/b31-23-/i10D2
InChIKeyINEIKVGOEPFLJI-FWBBECQGSA-N
MW605.96 g/mol
LogP1.75
Rot. Bonds7

About [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate

[2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate (PubChem CID 176780391) has the molecular formula C25H21ClF3N9O4 and a molecular weight of 605.96 g/mol. Its IUPAC name is [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate.

Molecular Properties

Compound Name[2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate
PubChem CID176780391
Molecular FormulaC25H21ClF3N9O4
Molecular Weight605.96 g/mol
Exact Mass605.15
IUPAC Name[2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate
SMILES[2H]C([2H])(c1ncn(C)n1)n1c(=O)n(COC(C)=O)/c(=N\c2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O
InChIInChI=1S/C25H21ClF3N9O4/c1-13(39)42-12-38-23(31-21-5-15-8-34(2)32-20(15)6-16(21)26)36(9-14-4-18(28)19(29)7-17(14)27)24(40)37(25(38)41)10-22-30-11-35(3)33-22/h4-8,11H,9-10,12H2,1-3H3/b31-23-/i10D2
InChIKeyINEIKVGOEPFLJI-FWBBECQGSA-N
XLogP1.75
TPSA136.12 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.96
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate?
The IUPAC name of [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate (CID 176780391) is [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate.
What is the SMILES notation for [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate?
The canonical SMILES for [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate is [2H]C([2H])(c1ncn(C)n1)n1c(=O)n(COC(C)=O)/c(=N\c2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O.
What is the InChIKey of [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate?
The InChIKey is INEIKVGOEPFLJI-FWBBECQGSA-N. The full InChI is InChI=1S/C25H21ClF3N9O4/c1-13(39)42-12-38-23(31-21-5-15-8-34(2)32-20(15)6-16(21)26)36(9-14-4-18(28)19(29)7-17(14)27)24(40)37(25(38)41)10-22-30-11-35(3)33-22/h4-8,11H,9-10,12H2,1-3H3/b31-23-/i10D2.
What are the key properties of [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate?
[2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate has a molecular weight of 605.96 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl acetate is sourced from PubChem (CID 176780391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).