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

C19H20F3N5O3 — CID 130307302

IUPACmethyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cc2n(c1)NC(c1cnc(NC(=O)C(C)(C)C)cc1C(F)(F)F)=NC2
InChIInChI=1S/C19H20F3N5O3/c1-18(2,3)17(29)25-14-6-13(19(20,21)22)12(8-23-14)15-24-7-11-5-10(16(28)30-4)9-27(11)26-15/h5-6,8-9H,7H2,1-4H3,(H,24,26)(H,23,25,29)
InChIKeyCTBDZQOAVADBEW-UHFFFAOYSA-N
MW423.40 g/mol
LogP3.18
Rot. Bonds3

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

methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 130307302) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID130307302
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Namemethyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cc2n(c1)NC(c1cnc(NC(=O)C(C)(C)C)cc1C(F)(F)F)=NC2
InChIInChI=1S/C19H20F3N5O3/c1-18(2,3)17(29)25-14-6-13(19(20,21)22)12(8-23-14)15-24-7-11-5-10(16(28)30-4)9-27(11)26-15/h5-6,8-9H,7H2,1-4H3,(H,24,26)(H,23,25,29)
InChIKeyCTBDZQOAVADBEW-UHFFFAOYSA-N
XLogP3.18
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.18
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]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 130307302) is methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyrrolo[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]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is COC(=O)c1cc2n(c1)NC(c1cnc(NC(=O)C(C)(C)C)cc1C(F)(F)F)=NC2.
What is the InChIKey of methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is CTBDZQOAVADBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c1-18(2,3)17(29)25-14-6-13(19(20,21)22)12(8-23-14)15-24-7-11-5-10(16(28)30-4)9-27(11)26-15/h5-6,8-9H,7H2,1-4H3,(H,24,26)(H,23,25,29).
What are the key properties of methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 423.40 g/mol, XLogP of 3.18, 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]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 130307302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).