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

C28H29F3N6O2 — CID 59612519

IUPAC2-[7-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nc12
InChIInChI=1S/C28H29F3N6O2/c1-35(2)25(38)17-36-13-10-18-6-8-21(15-19(18)11-14-36)32-27-33-26-22(5-4-12-37(26)34-27)23-16-20(28(29,30)31)7-9-24(23)39-3/h4-9,12,15-16H,10-11,13-14,17H2,1-3H3,(H,32,34)
InChIKeyWCSBGNBUVBTZDJ-UHFFFAOYSA-N
MW538.57 g/mol
LogP4.66
Rot. Bonds6

About 2-[7-[[8-[2-methoxy-5-(trifluoromethyl)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-methoxy-5-(trifluoromethyl)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 59612519) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 2-[7-[[8-[2-methoxy-5-(trifluoromethyl)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-methoxy-5-(trifluoromethyl)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 CID59612519
Molecular FormulaC28H29F3N6O2
Molecular Weight538.57 g/mol
Exact Mass538.23
IUPAC Name2-[7-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nc12
InChIInChI=1S/C28H29F3N6O2/c1-35(2)25(38)17-36-13-10-18-6-8-21(15-19(18)11-14-36)32-27-33-26-22(5-4-12-37(26)34-27)23-16-20(28(29,30)31)7-9-24(23)39-3/h4-9,12,15-16H,10-11,13-14,17H2,1-3H3,(H,32,34)
InChIKeyWCSBGNBUVBTZDJ-UHFFFAOYSA-N
XLogP4.66
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-[[8-[2-methoxy-5-(trifluoromethyl)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-methoxy-5-(trifluoromethyl)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-methoxy-5-(trifluoromethyl)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 59612519) is 2-[7-[[8-[2-methoxy-5-(trifluoromethyl)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-methoxy-5-(trifluoromethyl)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-methoxy-5-(trifluoromethyl)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 COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nc12.
What is the InChIKey of 2-[7-[[8-[2-methoxy-5-(trifluoromethyl)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 WCSBGNBUVBTZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-35(2)25(38)17-36-13-10-18-6-8-21(15-19(18)11-14-36)32-27-33-26-22(5-4-12-37(26)34-27)23-16-20(28(29,30)31)7-9-24(23)39-3/h4-9,12,15-16H,10-11,13-14,17H2,1-3H3,(H,32,34).
What are the key properties of 2-[7-[[8-[2-methoxy-5-(trifluoromethyl)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-methoxy-5-(trifluoromethyl)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 538.57 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[8-[2-methoxy-5-(trifluoromethyl)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 59612519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).