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

C18H25BrN4O — CID 177325523

IUPAC1-[(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
SMILESCc1cc(Br)n2ncnc(N3CC[C@H](C(=O)C(C)(C)C)C[C@@H]3C)c12
InChIInChI=1S/C18H25BrN4O/c1-11-8-14(19)23-15(11)17(20-10-21-23)22-7-6-13(9-12(22)2)16(24)18(3,4)5/h8,10,12-13H,6-7,9H2,1-5H3/t12-,13-/m0/s1
InChIKeyUSZIUNDHHHOKAG-STQMWFEESA-N
MW393.33 g/mol
LogP4.02
Rot. Bonds2

About 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

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 (PubChem CID 177325523) has the molecular formula C18H25BrN4O and a molecular weight of 393.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID177325523
Molecular FormulaC18H25BrN4O
Molecular Weight393.33 g/mol
Exact Mass392.12
IUPAC Name1-[(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
SMILESCc1cc(Br)n2ncnc(N3CC[C@H](C(=O)C(C)(C)C)C[C@@H]3C)c12
InChIInChI=1S/C18H25BrN4O/c1-11-8-14(19)23-15(11)17(20-10-21-23)22-7-6-13(9-12(22)2)16(24)18(3,4)5/h8,10,12-13H,6-7,9H2,1-5H3/t12-,13-/m0/s1
InChIKeyUSZIUNDHHHOKAG-STQMWFEESA-N
XLogP4.02
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(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-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is USZIUNDHHHOKAG-STQMWFEESA-N. The full InChI is InChI=1S/C18H25BrN4O/c1-11-8-14(19)23-15(11)17(20-10-21-23)22-7-6-13(9-12(22)2)16(24)18(3,4)5/h8,10,12-13H,6-7,9H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 393.33 g/mol, XLogP of 4.02, 2 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-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 177325523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).