2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C19H20ClF3N4O — CID 68532152

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ncc(C(F)(F)F)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C19H20ClF3N4O/c1-5-11(6-2)13-7-10(3)27-16(13)18(28)26(4)17(25-27)15-14(20)8-12(9-24-15)19(21,22)23/h7-9,11H,5-6H2,1-4H3
InChIKeyAYQFOZYPNSUSLS-UHFFFAOYSA-N
MW412.84 g/mol
LogP4.98
Rot. Bonds4

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68532152) has the molecular formula C19H20ClF3N4O and a molecular weight of 412.84 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68532152
Molecular FormulaC19H20ClF3N4O
Molecular Weight412.84 g/mol
Exact Mass412.13
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ncc(C(F)(F)F)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C19H20ClF3N4O/c1-5-11(6-2)13-7-10(3)27-16(13)18(28)26(4)17(25-27)15-14(20)8-12(9-24-15)19(21,22)23/h7-9,11H,5-6H2,1-4H3
InChIKeyAYQFOZYPNSUSLS-UHFFFAOYSA-N
XLogP4.98
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68532152) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ncc(C(F)(F)F)cc3Cl)n(C)c(=O)c12.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is AYQFOZYPNSUSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O/c1-5-11(6-2)13-7-10(3)27-16(13)18(28)26(4)17(25-27)15-14(20)8-12(9-24-15)19(21,22)23/h7-9,11H,5-6H2,1-4H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 412.84 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68532152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).