tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate

C19H24BrF3N4O2 — CID 177325168

IUPACtert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate
SMILESC[C@H]1C[C@@](C)(C(=O)OC(C)(C)C)CCN1c1ncnn2c(Br)cc(C(F)(F)F)c12
InChIInChI=1S/C19H24BrF3N4O2/c1-11-9-18(5,16(28)29-17(2,3)4)6-7-26(11)15-14-12(19(21,22)23)8-13(20)27(14)25-10-24-15/h8,10-11H,6-7,9H2,1-5H3/t11-,18-/m0/s1
InChIKeyIBVWGKRBIUQMIR-VOJFVSQTSA-N
MW477.33 g/mol
LogP4.85
Rot. Bonds2

About tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate

tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate (PubChem CID 177325168) has the molecular formula C19H24BrF3N4O2 and a molecular weight of 477.33 g/mol. Its IUPAC name is tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate
PubChem CID177325168
Molecular FormulaC19H24BrF3N4O2
Molecular Weight477.33 g/mol
Exact Mass476.10
IUPAC Nametert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate
SMILESC[C@H]1C[C@@](C)(C(=O)OC(C)(C)C)CCN1c1ncnn2c(Br)cc(C(F)(F)F)c12
InChIInChI=1S/C19H24BrF3N4O2/c1-11-9-18(5,16(28)29-17(2,3)4)6-7-26(11)15-14-12(19(21,22)23)8-13(20)27(14)25-10-24-15/h8,10-11H,6-7,9H2,1-5H3/t11-,18-/m0/s1
InChIKeyIBVWGKRBIUQMIR-VOJFVSQTSA-N
XLogP4.85
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate with MolForge

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Related Compounds

1-[(2S,4S)-1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2,4-dimethylpiperidin-4-yl]-2,2-dimethylpropan-1-one
CID 177325465
1-[(2S,4S)-1-(7-bromo-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one
CID 177325523
1-[(2S,4S)-1-(7-bromo-5-ethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one
CID 177325457
tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate
CID 177325352
tert-butyl (2R,5S)-4-[7-bromo-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 166489807
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate
CID 133397141
tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate
CID 58529901
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171
tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 90397256
tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580505
tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 162599452

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate (CID 177325168) is tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate is C[C@H]1C[C@@](C)(C(=O)OC(C)(C)C)CCN1c1ncnn2c(Br)cc(C(F)(F)F)c12.
What is the InChIKey of tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate?
The InChIKey is IBVWGKRBIUQMIR-VOJFVSQTSA-N. The full InChI is InChI=1S/C19H24BrF3N4O2/c1-11-9-18(5,16(28)29-17(2,3)4)6-7-26(11)15-14-12(19(21,22)23)8-13(20)27(14)25-10-24-15/h8,10-11H,6-7,9H2,1-5H3/t11-,18-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate?
tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate has a molecular weight of 477.33 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate is sourced from PubChem (CID 177325168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).