2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C20H24ClFN4O — CID 68528456

IUPAC2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2cc(F)c(N(C)C)cc2Cl)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C20H24ClFN4O/c1-7-25-19(14-9-16(22)17(24(5)6)10-15(14)21)23-26-12(4)8-13(11(2)3)18(26)20(25)27/h8-11H,7H2,1-6H3
InChIKeyBPXDOMBLKSEUDK-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.47
Rot. Bonds4

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

2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68528456) has the molecular formula C20H24ClFN4O and a molecular weight of 390.89 g/mol. Its IUPAC name is 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68528456
Molecular FormulaC20H24ClFN4O
Molecular Weight390.89 g/mol
Exact Mass390.16
IUPAC Name2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2cc(F)c(N(C)C)cc2Cl)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C20H24ClFN4O/c1-7-25-19(14-9-16(22)17(24(5)6)10-15(14)21)23-26-12(4)8-13(11(2)3)18(26)20(25)27/h8-11H,7H2,1-6H3
InChIKeyBPXDOMBLKSEUDK-UHFFFAOYSA-N
XLogP4.47
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.47
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-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68528456) is 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCn1c(-c2cc(F)c(N(C)C)cc2Cl)nn2c(C)cc(C(C)C)c2c1=O.
What is the InChIKey of 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is BPXDOMBLKSEUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O/c1-7-25-19(14-9-16(22)17(24(5)6)10-15(14)21)23-26-12(4)8-13(11(2)3)18(26)20(25)27/h8-11H,7H2,1-6H3.
What are the key properties of 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 390.89 g/mol, XLogP of 4.47, 4 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-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68528456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).