N-[8-[2-methoxy-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

C27H28F3N5O2S — CID 91252673

IUPACN-[8-[2-methoxy-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
SMILESCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CCS(C)=O)CC4)nc12
InChIInChI=1S/C27H28F3N5O2S/c1-37-24-8-6-20(27(28,29)30)17-23(24)22-4-3-11-35-25(22)32-26(33-35)31-21-7-5-18-9-12-34(14-15-38(2)36)13-10-19(18)16-21/h3-8,11,16-17H,9-10,12-15H2,1-2H3,(H,31,33)
InChIKeyIZNRYSKWVWYZBN-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.95
Rot. Bonds7

About N-[8-[2-methoxy-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-methoxy-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 91252673) has the molecular formula C27H28F3N5O2S and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[8-[2-methoxy-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-methoxy-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 CID91252673
Molecular FormulaC27H28F3N5O2S
Molecular Weight543.62 g/mol
Exact Mass543.19
IUPAC NameN-[8-[2-methoxy-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
SMILESCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CCS(C)=O)CC4)nc12
InChIInChI=1S/C27H28F3N5O2S/c1-37-24-8-6-20(27(28,29)30)17-23(24)22-4-3-11-35-25(22)32-26(33-35)31-21-7-5-18-9-12-34(14-15-38(2)36)13-10-19(18)16-21/h3-8,11,16-17H,9-10,12-15H2,1-2H3,(H,31,33)
InChIKeyIZNRYSKWVWYZBN-UHFFFAOYSA-N
XLogP4.95
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[8-[2-methoxy-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-methoxy-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-methoxy-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 91252673) is N-[8-[2-methoxy-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-methoxy-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-methoxy-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 COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CCS(C)=O)CC4)nc12.
What is the InChIKey of N-[8-[2-methoxy-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 IZNRYSKWVWYZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2S/c1-37-24-8-6-20(27(28,29)30)17-23(24)22-4-3-11-35-25(22)32-26(33-35)31-21-7-5-18-9-12-34(14-15-38(2)36)13-10-19(18)16-21/h3-8,11,16-17H,9-10,12-15H2,1-2H3,(H,31,33).
What are the key properties of N-[8-[2-methoxy-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-methoxy-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 543.62 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-methoxy-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 91252673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).