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

C19H27BrN4O — CID 177325457

IUPAC1-[(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
SMILESCCc1cc(Br)n2ncnc(N3CC[C@H](C(=O)C(C)(C)C)C[C@@H]3C)c12
InChIInChI=1S/C19H27BrN4O/c1-6-13-10-15(20)24-16(13)18(21-11-22-24)23-8-7-14(9-12(23)2)17(25)19(3,4)5/h10-12,14H,6-9H2,1-5H3/t12-,14-/m0/s1
InChIKeyYSJTYBKFLMALNQ-JSGCOSHPSA-N
MW407.36 g/mol
LogP4.27
Rot. Bonds3

About 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

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 (PubChem CID 177325457) has the molecular formula C19H27BrN4O and a molecular weight of 407.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID177325457
Molecular FormulaC19H27BrN4O
Molecular Weight407.36 g/mol
Exact Mass406.14
IUPAC Name1-[(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
SMILESCCc1cc(Br)n2ncnc(N3CC[C@H](C(=O)C(C)(C)C)C[C@@H]3C)c12
InChIInChI=1S/C19H27BrN4O/c1-6-13-10-15(20)24-16(13)18(21-11-22-24)23-8-7-14(9-12(23)2)17(25)19(3,4)5/h10-12,14H,6-9H2,1-5H3/t12-,14-/m0/s1
InChIKeyYSJTYBKFLMALNQ-JSGCOSHPSA-N
XLogP4.27
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(Br)n2ncnc(N3CC[C@H](C(=O)C(C)(C)C)C[C@@H]3C)c12.
What is the InChIKey of 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?
The InChIKey is YSJTYBKFLMALNQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H27BrN4O/c1-6-13-10-15(20)24-16(13)18(21-11-22-24)23-8-7-14(9-12(23)2)17(25)19(3,4)5/h10-12,14H,6-9H2,1-5H3/t12-,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 407.36 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177325457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).