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

C19H22ClFN4O — CID 68528515

IUPAC2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(C(C)C)c2c(=O)n(C)c(-c3cc(F)c(N(C)C)cc3Cl)nn12
InChIInChI=1S/C19H22ClFN4O/c1-10(2)12-7-11(3)25-17(12)19(26)24(6)18(22-25)13-8-15(21)16(23(4)5)9-14(13)20/h7-10H,1-6H3
InChIKeyPGXGJIJIFBEBGL-UHFFFAOYSA-N
MW376.86 g/mol
LogP3.99
Rot. Bonds3

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

2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68528515) has the molecular formula C19H22ClFN4O and a molecular weight of 376.86 g/mol. Its IUPAC name is 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68528515
Molecular FormulaC19H22ClFN4O
Molecular Weight376.86 g/mol
Exact Mass376.15
IUPAC Name2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(C(C)C)c2c(=O)n(C)c(-c3cc(F)c(N(C)C)cc3Cl)nn12
InChIInChI=1S/C19H22ClFN4O/c1-10(2)12-7-11(3)25-17(12)19(26)24(6)18(22-25)13-8-15(21)16(23(4)5)9-14(13)20/h7-10H,1-6H3
InChIKeyPGXGJIJIFBEBGL-UHFFFAOYSA-N
XLogP3.99
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.99
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-propan-2-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-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68528515) is 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-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]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1cc(C(C)C)c2c(=O)n(C)c(-c3cc(F)c(N(C)C)cc3Cl)nn12.
What is the InChIKey of 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is PGXGJIJIFBEBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O/c1-10(2)12-7-11(3)25-17(12)19(26)24(6)18(22-25)13-8-15(21)16(23(4)5)9-14(13)20/h7-10H,1-6H3.
What are the key properties of 2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 376.86 g/mol, XLogP of 3.99, 3 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-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68528515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).