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

C24H22ClF2N5O — CID 59612565

IUPACN-[8-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
SMILESFC(F)COc1ccc(Cl)cc1-c1cccn2nc(Nc3ccc4c(c3)CCNCC4)nc12
InChIInChI=1S/C24H22ClF2N5O/c25-17-4-6-21(33-14-22(26)27)20(13-17)19-2-1-11-32-23(19)30-24(31-32)29-18-5-3-15-7-9-28-10-8-16(15)12-18/h1-6,11-13,22,28H,7-10,14H2,(H,29,31)
InChIKeyKCEGSSBRMIEVJT-UHFFFAOYSA-N
MW469.92 g/mol
LogP5.13
Rot. Bonds6

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

N-[8-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine (PubChem CID 59612565) has the molecular formula C24H22ClF2N5O and a molecular weight of 469.92 g/mol. Its IUPAC name is N-[8-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine.

Molecular Properties

Compound NameN-[8-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
PubChem CID59612565
Molecular FormulaC24H22ClF2N5O
Molecular Weight469.92 g/mol
Exact Mass469.15
IUPAC NameN-[8-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
SMILESFC(F)COc1ccc(Cl)cc1-c1cccn2nc(Nc3ccc4c(c3)CCNCC4)nc12
InChIInChI=1S/C24H22ClF2N5O/c25-17-4-6-21(33-14-22(26)27)20(13-17)19-2-1-11-32-23(19)30-24(31-32)29-18-5-3-15-7-9-28-10-8-16(15)12-18/h1-6,11-13,22,28H,7-10,14H2,(H,29,31)
InChIKeyKCEGSSBRMIEVJT-UHFFFAOYSA-N
XLogP5.13
TPSA63.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
The IUPAC name of N-[8-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine (CID 59612565) is N-[8-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine.
What is the SMILES notation for N-[8-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
The canonical SMILES for N-[8-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine is FC(F)COc1ccc(Cl)cc1-c1cccn2nc(Nc3ccc4c(c3)CCNCC4)nc12.
What is the InChIKey of N-[8-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
The InChIKey is KCEGSSBRMIEVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5O/c25-17-4-6-21(33-14-22(26)27)20(13-17)19-2-1-11-32-23(19)30-24(31-32)29-18-5-3-15-7-9-28-10-8-16(15)12-18/h1-6,11-13,22,28H,7-10,14H2,(H,29,31).
What are the key properties of N-[8-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
N-[8-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine has a molecular weight of 469.92 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine is sourced from PubChem (CID 59612565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).