methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C20H17F6N5O4 — CID 146606084

IUPACmethyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-7-(trifluoromethyl)-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)nn2c1C(F)(F)F
InChIInChI=1S/C20H17F6N5O4/c1-18(2,3)17(34)28-12-6-10(19(21,22)23)9(7-27-12)14-29-15(32)11-5-8(16(33)35-4)13(20(24,25)26)31(11)30-14/h5-7H,1-4H3,(H,27,28,34)(H,29,30,32)
InChIKeyOBVCYHLXZCWKJI-UHFFFAOYSA-N
MW505.38 g/mol
LogP3.89
Rot. Bonds3

About methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 146606084) has the molecular formula C20H17F6N5O4 and a molecular weight of 505.38 g/mol. Its IUPAC name is methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-7-(trifluoromethyl)-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-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID146606084
Molecular FormulaC20H17F6N5O4
Molecular Weight505.38 g/mol
Exact Mass505.12
IUPAC Namemethyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-7-(trifluoromethyl)-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)nn2c1C(F)(F)F
InChIInChI=1S/C20H17F6N5O4/c1-18(2,3)17(34)28-12-6-10(19(21,22)23)9(7-27-12)14-29-15(32)11-5-8(16(33)35-4)13(20(24,25)26)31(11)30-14/h5-7H,1-4H3,(H,27,28,34)(H,29,30,32)
InChIKeyOBVCYHLXZCWKJI-UHFFFAOYSA-N
XLogP3.89
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate with MolForge

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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-7-(trifluoromethyl)-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-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 146606084) is methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-7-(trifluoromethyl)-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-7-(trifluoromethyl)-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-7-(trifluoromethyl)-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)nn2c1C(F)(F)F.
What is the InChIKey of methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is OBVCYHLXZCWKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N5O4/c1-18(2,3)17(34)28-12-6-10(19(21,22)23)9(7-27-12)14-29-15(32)11-5-8(16(33)35-4)13(20(24,25)26)31(11)30-14/h5-7H,1-4H3,(H,27,28,34)(H,29,30,32).
What are the key properties of methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 505.38 g/mol, XLogP of 3.89, 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-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 146606084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).