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

C21H26ClFN4O — CID 68528464

IUPAC2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3cc(F)c(N(C)C)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C21H26ClFN4O/c1-7-13(8-2)14-9-12(3)27-19(14)21(28)26(6)20(24-27)15-10-17(23)18(25(4)5)11-16(15)22/h9-11,13H,7-8H2,1-6H3
InChIKeyHXOVZQLWEXKLOO-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.77
Rot. Bonds5

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

2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68528464) has the molecular formula C21H26ClFN4O and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68528464
Molecular FormulaC21H26ClFN4O
Molecular Weight404.92 g/mol
Exact Mass404.18
IUPAC Name2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3cc(F)c(N(C)C)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C21H26ClFN4O/c1-7-13(8-2)14-9-12(3)27-19(14)21(28)26(6)20(24-27)15-10-17(23)18(25(4)5)11-16(15)22/h9-11,13H,7-8H2,1-6H3
InChIKeyHXOVZQLWEXKLOO-UHFFFAOYSA-N
XLogP4.77
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68528464) is 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3cc(F)c(N(C)C)cc3Cl)n(C)c(=O)c12.
What is the InChIKey of 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is HXOVZQLWEXKLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O/c1-7-13(8-2)14-9-12(3)27-19(14)21(28)26(6)20(24-27)15-10-17(23)18(25(4)5)11-16(15)22/h9-11,13H,7-8H2,1-6H3.
What are the key properties of 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 404.92 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68528464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).