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

C26H25ClF3N5O2S — CID 59612377

IUPACN-[8-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESCS(=O)(=O)CCN1CCc2ccc(Nc3nc4c(-c5cc(C(F)(F)F)ccc5Cl)cccn4n3)cc2CC1
InChIInChI=1S/C26H25ClF3N5O2S/c1-38(36,37)14-13-34-11-8-17-4-6-20(15-18(17)9-12-34)31-25-32-24-21(3-2-10-35(24)33-25)22-16-19(26(28,29)30)5-7-23(22)27/h2-7,10,15-16H,8-9,11-14H2,1H3,(H,31,33)
InChIKeyXKAQVMPWGGIKDK-UHFFFAOYSA-N
MW564.03 g/mol
LogP5.26
Rot. Bonds6

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

N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine (PubChem CID 59612377) has the molecular formula C26H25ClF3N5O2S and a molecular weight of 564.03 g/mol. Its IUPAC name is N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine.

Molecular Properties

Compound NameN-[8-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
PubChem CID59612377
Molecular FormulaC26H25ClF3N5O2S
Molecular Weight564.03 g/mol
Exact Mass563.14
IUPAC NameN-[8-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESCS(=O)(=O)CCN1CCc2ccc(Nc3nc4c(-c5cc(C(F)(F)F)ccc5Cl)cccn4n3)cc2CC1
InChIInChI=1S/C26H25ClF3N5O2S/c1-38(36,37)14-13-34-11-8-17-4-6-20(15-18(17)9-12-34)31-25-32-24-21(3-2-10-35(24)33-25)22-16-19(26(28,29)30)5-7-23(22)27/h2-7,10,15-16H,8-9,11-14H2,1H3,(H,31,33)
InChIKeyXKAQVMPWGGIKDK-UHFFFAOYSA-N
XLogP5.26
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.03
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-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-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The IUPAC name of N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine (CID 59612377) is N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine.
What is the SMILES notation for N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The canonical SMILES for N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine is CS(=O)(=O)CCN1CCc2ccc(Nc3nc4c(-c5cc(C(F)(F)F)ccc5Cl)cccn4n3)cc2CC1.
What is the InChIKey of N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The InChIKey is XKAQVMPWGGIKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O2S/c1-38(36,37)14-13-34-11-8-17-4-6-20(15-18(17)9-12-34)31-25-32-24-21(3-2-10-35(24)33-25)22-16-19(26(28,29)30)5-7-23(22)27/h2-7,10,15-16H,8-9,11-14H2,1H3,(H,31,33).
What are the key properties of N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine has a molecular weight of 564.03 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine is sourced from PubChem (CID 59612377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).