2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

C26H28N6O3S — CID 57394383

IUPAC2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIInChI=1S/C26H28N6O3S/c1-36(34,35)23-4-2-3-20(15-23)24-10-9-22-16-28-26(30-32(22)24)29-21-7-5-18(6-8-21)19-11-13-31(14-12-19)17-25(27)33/h2-10,15-16,19H,11-14,17H2,1H3,(H2,27,33)(H,29,30)
InChIKeyNUBQSBJQEOZDKV-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.21
Rot. Bonds7

About 2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 57394383) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
PubChem CID57394383
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
IUPAC Name2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIInChI=1S/C26H28N6O3S/c1-36(34,35)23-4-2-3-20(15-23)24-10-9-22-16-28-26(30-32(22)24)29-21-7-5-18(6-8-21)19-11-13-31(14-12-19)17-25(27)33/h2-10,15-16,19H,11-14,17H2,1H3,(H2,27,33)(H,29,30)
InChIKeyNUBQSBJQEOZDKV-UHFFFAOYSA-N
XLogP3.21
TPSA122.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (CID 57394383) is 2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is CS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1.
What is the InChIKey of 2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is NUBQSBJQEOZDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-36(34,35)23-4-2-3-20(15-23)24-10-9-22-16-28-26(30-32(22)24)29-21-7-5-18(6-8-21)19-11-13-31(14-12-19)17-25(27)33/h2-10,15-16,19H,11-14,17H2,1H3,(H2,27,33)(H,29,30).
What are the key properties of 2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 504.62 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 57394383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).