N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine

C28H30F3N5O2S — CID 91169750

IUPACN-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESCCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CCS(C)=O)CC4)nc12
InChIInChI=1S/C28H30F3N5O2S/c1-3-38-25-9-7-21(28(29,30)31)18-24(25)23-5-4-12-36-26(23)33-27(34-36)32-22-8-6-19-10-13-35(15-16-39(2)37)14-11-20(19)17-22/h4-9,12,17-18H,3,10-11,13-16H2,1-2H3,(H,32,34)
InChIKeySSGJMPWHHXSKLI-UHFFFAOYSA-N
MW557.64 g/mol
LogP5.34
Rot. Bonds8

About N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine

N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine (PubChem CID 91169750) has the molecular formula C28H30F3N5O2S and a molecular weight of 557.64 g/mol. Its IUPAC name is N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine.

Molecular Properties

Compound NameN-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
PubChem CID91169750
Molecular FormulaC28H30F3N5O2S
Molecular Weight557.64 g/mol
Exact Mass557.21
IUPAC NameN-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESCCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CCS(C)=O)CC4)nc12
InChIInChI=1S/C28H30F3N5O2S/c1-3-38-25-9-7-21(28(29,30)31)18-24(25)23-5-4-12-36-26(23)33-27(34-36)32-22-8-6-19-10-13-35(15-16-39(2)37)14-11-20(19)17-22/h4-9,12,17-18H,3,10-11,13-16H2,1-2H3,(H,32,34)
InChIKeySSGJMPWHHXSKLI-UHFFFAOYSA-N
XLogP5.34
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The IUPAC name of N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine (CID 91169750) is N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine.
What is the SMILES notation for N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The canonical SMILES for N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine is CCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CCS(C)=O)CC4)nc12.
What is the InChIKey of N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The InChIKey is SSGJMPWHHXSKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2S/c1-3-38-25-9-7-21(28(29,30)31)18-24(25)23-5-4-12-36-26(23)33-27(34-36)32-22-8-6-19-10-13-35(15-16-39(2)37)14-11-20(19)17-22/h4-9,12,17-18H,3,10-11,13-16H2,1-2H3,(H,32,34).
What are the key properties of N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine has a molecular weight of 557.64 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine is sourced from PubChem (CID 91169750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).