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

C26H24F2N6O3 — CID 46852812

IUPAC2-[4-[4-[[7-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc6c5OC(F)(F)O6)n4n3)cc2)CC1
InChIInChI=1S/C26H24F2N6O3/c27-26(28)36-22-3-1-2-20(24(22)37-26)21-9-8-19-14-30-25(32-34(19)21)31-18-6-4-16(5-7-18)17-10-12-33(13-11-17)15-23(29)35/h1-9,14,17H,10-13,15H2,(H2,29,35)(H,31,32)
InChIKeyDZPFKGQUWAWYKE-UHFFFAOYSA-N
MW506.51 g/mol
LogP4.13
Rot. Bonds6

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

2-[4-[4-[[7-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 46852812) has the molecular formula C26H24F2N6O3 and a molecular weight of 506.51 g/mol. Its IUPAC name is 2-[4-[4-[[7-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[7-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
PubChem CID46852812
Molecular FormulaC26H24F2N6O3
Molecular Weight506.51 g/mol
Exact Mass506.19
IUPAC Name2-[4-[4-[[7-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc6c5OC(F)(F)O6)n4n3)cc2)CC1
InChIInChI=1S/C26H24F2N6O3/c27-26(28)36-22-3-1-2-20(24(22)37-26)21-9-8-19-14-30-25(32-34(19)21)31-18-6-4-16(5-7-18)17-10-12-33(13-11-17)15-23(29)35/h1-9,14,17H,10-13,15H2,(H2,29,35)(H,31,32)
InChIKeyDZPFKGQUWAWYKE-UHFFFAOYSA-N
XLogP4.13
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[[7-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[7-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[[7-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (CID 46852812) is 2-[4-[4-[[7-(2,2-difluoro-1,3-benzodioxol-4-yl)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-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[[7-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc6c5OC(F)(F)O6)n4n3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[[7-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is DZPFKGQUWAWYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O3/c27-26(28)36-22-3-1-2-20(24(22)37-26)21-9-8-19-14-30-25(32-34(19)21)31-18-6-4-16(5-7-18)17-10-12-33(13-11-17)15-23(29)35/h1-9,14,17H,10-13,15H2,(H2,29,35)(H,31,32).
What are the key properties of 2-[4-[4-[[7-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
2-[4-[4-[[7-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 506.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[7-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 46852812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).