2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide

C28H30F2N6O2 — CID 59612352

IUPAC2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5ccccc5OCC(F)F)cccn4n3)cc2CC1
InChIInChI=1S/C28H30F2N6O2/c1-34(2)26(37)17-35-14-11-19-9-10-21(16-20(19)12-15-35)31-28-32-27-23(7-5-13-36(27)33-28)22-6-3-4-8-24(22)38-18-25(29)30/h3-10,13,16,25H,11-12,14-15,17-18H2,1-2H3,(H,31,33)
InChIKeyLHEMKQCKNIDFCO-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.27
Rot. Bonds8

About 2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide

2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide (PubChem CID 59612352) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
PubChem CID59612352
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5ccccc5OCC(F)F)cccn4n3)cc2CC1
InChIInChI=1S/C28H30F2N6O2/c1-34(2)26(37)17-35-14-11-19-9-10-21(16-20(19)12-15-35)31-28-32-27-23(7-5-13-36(27)33-28)22-6-3-4-8-24(22)38-18-25(29)30/h3-10,13,16,25H,11-12,14-15,17-18H2,1-2H3,(H,31,33)
InChIKeyLHEMKQCKNIDFCO-UHFFFAOYSA-N
XLogP4.27
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide (CID 59612352) is 2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5ccccc5OCC(F)F)cccn4n3)cc2CC1.
What is the InChIKey of 2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
The InChIKey is LHEMKQCKNIDFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-34(2)26(37)17-35-14-11-19-9-10-21(16-20(19)12-15-35)31-28-32-27-23(7-5-13-36(27)33-28)22-6-3-4-8-24(22)38-18-25(29)30/h3-10,13,16,25H,11-12,14-15,17-18H2,1-2H3,(H,31,33).
What are the key properties of 2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide has a molecular weight of 520.58 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[8-[2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 59612352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).