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

C21H29BrN4O — CID 177325465

IUPAC1-[(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
SMILESC[C@H]1C[C@@](C)(C(=O)C(C)(C)C)CCN1c1ncnn2c(Br)cc(C3CC3)c12
InChIInChI=1S/C21H29BrN4O/c1-13-11-21(5,19(27)20(2,3)4)8-9-25(13)18-17-15(14-6-7-14)10-16(22)26(17)24-12-23-18/h10,12-14H,6-9,11H2,1-5H3/t13-,21-/m0/s1
InChIKeyKYOQBABSOJZHBX-ZSEKCTLFSA-N
MW433.39 g/mol
LogP4.98
Rot. Bonds3

About 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

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 (PubChem CID 177325465) has the molecular formula C21H29BrN4O and a molecular weight of 433.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID177325465
Molecular FormulaC21H29BrN4O
Molecular Weight433.39 g/mol
Exact Mass432.15
IUPAC Name1-[(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
SMILESC[C@H]1C[C@@](C)(C(=O)C(C)(C)C)CCN1c1ncnn2c(Br)cc(C3CC3)c12
InChIInChI=1S/C21H29BrN4O/c1-13-11-21(5,19(27)20(2,3)4)8-9-25(13)18-17-15(14-6-7-14)10-16(22)26(17)24-12-23-18/h10,12-14H,6-9,11H2,1-5H3/t13-,21-/m0/s1
InChIKeyKYOQBABSOJZHBX-ZSEKCTLFSA-N
XLogP4.98
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@@](C)(C(=O)C(C)(C)C)CCN1c1ncnn2c(Br)cc(C3CC3)c12.
What is the InChIKey of 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?
The InChIKey is KYOQBABSOJZHBX-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H29BrN4O/c1-13-11-21(5,19(27)20(2,3)4)8-9-25(13)18-17-15(14-6-7-14)10-16(22)26(17)24-12-23-18/h10,12-14H,6-9,11H2,1-5H3/t13-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 433.39 g/mol, XLogP of 4.98, 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-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2,4-dimethylpiperidin-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 177325465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).