3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

C21H14ClF3N6O — CID 70675759

IUPAC3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4cc(Cl)ccc34)nnc21
InChIInChI=1S/C21H14ClF3N6O/c1-21(2)17-19(28-20(21)32)27-18(30-29-17)16-13-6-3-9(22)8-31(13)14(26-16)7-10-11(23)4-5-12(24)15(10)25/h3-6,8H,7H2,1-2H3,(H,27,28,30,32)
InChIKeyOPUKEZXLIQGREH-UHFFFAOYSA-N
MW458.83 g/mol
LogP4.08
Rot. Bonds3

About 3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (PubChem CID 70675759) has the molecular formula C21H14ClF3N6O and a molecular weight of 458.83 g/mol. Its IUPAC name is 3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.

Molecular Properties

Compound Name3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
PubChem CID70675759
Molecular FormulaC21H14ClF3N6O
Molecular Weight458.83 g/mol
Exact Mass458.09
IUPAC Name3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4cc(Cl)ccc34)nnc21
InChIInChI=1S/C21H14ClF3N6O/c1-21(2)17-19(28-20(21)32)27-18(30-29-17)16-13-6-3-9(22)8-31(13)14(26-16)7-10-11(23)4-5-12(24)15(10)25/h3-6,8H,7H2,1-2H3,(H,27,28,30,32)
InChIKeyOPUKEZXLIQGREH-UHFFFAOYSA-N
XLogP4.08
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The IUPAC name of 3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 70675759) is 3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.
What is the SMILES notation for 3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The canonical SMILES for 3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is CC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4cc(Cl)ccc34)nnc21.
What is the InChIKey of 3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The InChIKey is OPUKEZXLIQGREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O/c1-21(2)17-19(28-20(21)32)27-18(30-29-17)16-13-6-3-9(22)8-31(13)14(26-16)7-10-11(23)4-5-12(24)15(10)25/h3-6,8H,7H2,1-2H3,(H,27,28,30,32).
What are the key properties of 3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one has a molecular weight of 458.83 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is sourced from PubChem (CID 70675759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).