N-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine

C42H45F5N6O — CID 151794908

IUPACN-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESFC(F)COc1ccc(CCCCCCCCCC(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(c3cc5ccccc5[nH]3)CC4)nc12
InChIInChI=1S/C42H45F5N6O/c43-38(44)28-54-37-18-15-29(11-6-4-2-1-3-5-9-21-42(45,46)47)25-35(37)34-13-10-22-53-40(34)50-41(51-53)48-33-17-16-30-19-23-52(24-20-31(30)26-33)39-27-32-12-7-8-14-36(32)49-39/h7-8,10,12-18,22,25-27,38,49H,1-6,9,11,19-21,23-24,28H2,(H,48,51)
InChIKeyRXJWEPTUVVFUSS-UHFFFAOYSA-N
MW744.85 g/mol
LogP11.10
Rot. Bonds16

About N-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine

N-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine (PubChem CID 151794908) has the molecular formula C42H45F5N6O and a molecular weight of 744.85 g/mol. Its IUPAC name is N-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine.

Molecular Properties

Compound NameN-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
PubChem CID151794908
Molecular FormulaC42H45F5N6O
Molecular Weight744.85 g/mol
Exact Mass744.36
IUPAC NameN-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESFC(F)COc1ccc(CCCCCCCCCC(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(c3cc5ccccc5[nH]3)CC4)nc12
InChIInChI=1S/C42H45F5N6O/c43-38(44)28-54-37-18-15-29(11-6-4-2-1-3-5-9-21-42(45,46)47)25-35(37)34-13-10-22-53-40(34)50-41(51-53)48-33-17-16-30-19-23-52(24-20-31(30)26-33)39-27-32-12-7-8-14-36(32)49-39/h7-8,10,12-18,22,25-27,38,49H,1-6,9,11,19-21,23-24,28H2,(H,48,51)
InChIKeyRXJWEPTUVVFUSS-UHFFFAOYSA-N
XLogP11.10
TPSA70.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The IUPAC name of N-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine (CID 151794908) is N-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine.
What is the SMILES notation for N-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The canonical SMILES for N-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine is FC(F)COc1ccc(CCCCCCCCCC(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(c3cc5ccccc5[nH]3)CC4)nc12.
What is the InChIKey of N-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The InChIKey is RXJWEPTUVVFUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F5N6O/c43-38(44)28-54-37-18-15-29(11-6-4-2-1-3-5-9-21-42(45,46)47)25-35(37)34-13-10-22-53-40(34)50-41(51-53)48-33-17-16-30-19-23-52(24-20-31(30)26-33)39-27-32-12-7-8-14-36(32)49-39/h7-8,10,12-18,22,25-27,38,49H,1-6,9,11,19-21,23-24,28H2,(H,48,51).
What are the key properties of N-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
N-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine has a molecular weight of 744.85 g/mol, XLogP of 11.10, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-(2,2-difluoroethoxy)-5-(10,10,10-trifluorodecyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine is sourced from PubChem (CID 151794908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).