methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C19H18F3N5O4 — CID 137010662

IUPACmethyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cc2c(=O)[nH]c(-c3cnc(NC(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1
InChIInChI=1S/C19H18F3N5O4/c1-18(2,3)17(30)24-13-6-11(19(20,21)22)10(7-23-13)14-25-15(28)12-5-9(16(29)31-4)8-27(12)26-14/h5-8H,1-4H3,(H,23,24,30)(H,25,26,28)
InChIKeyJHLFKCPGQBUUHP-UHFFFAOYSA-N
MW437.38 g/mol
LogP2.87
Rot. Bonds3

About methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 137010662) has the molecular formula C19H18F3N5O4 and a molecular weight of 437.38 g/mol. Its IUPAC name is methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID137010662
Molecular FormulaC19H18F3N5O4
Molecular Weight437.38 g/mol
Exact Mass437.13
IUPAC Namemethyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cc2c(=O)[nH]c(-c3cnc(NC(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1
InChIInChI=1S/C19H18F3N5O4/c1-18(2,3)17(30)24-13-6-11(19(20,21)22)10(7-23-13)14-25-15(28)12-5-9(16(29)31-4)8-27(12)26-14/h5-8H,1-4H3,(H,23,24,30)(H,25,26,28)
InChIKeyJHLFKCPGQBUUHP-UHFFFAOYSA-N
XLogP2.87
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 137010662) is methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is COC(=O)c1cc2c(=O)[nH]c(-c3cnc(NC(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1.
What is the InChIKey of methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is JHLFKCPGQBUUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O4/c1-18(2,3)17(30)24-13-6-11(19(20,21)22)10(7-23-13)14-25-15(28)12-5-9(16(29)31-4)8-27(12)26-14/h5-8H,1-4H3,(H,23,24,30)(H,25,26,28).
What are the key properties of methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 437.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 137010662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).