N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid

C27H28ClF4N5O2 — CID 169424560

IUPACN-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
SMILESCCN1CC=C(c2ccc3c(c2)C(Nc2ccc(F)c(Cl)c2)CCn2nnc(C)c2-3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27ClFN5.C2HF3O2/c1-3-31-11-8-17(9-12-31)18-4-6-20-21(14-18)24(10-13-32-25(20)16(2)29-30-32)28-19-5-7-23(27)22(26)15-19;3-2(4,5)1(6)7/h4-8,14-15,24,28H,3,9-13H2,1-2H3;(H,6,7)
InChIKeyPESFDUMMTHLKCY-UHFFFAOYSA-N
MW566.00 g/mol
LogP6.35
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid

N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 169424560) has the molecular formula C27H28ClF4N5O2 and a molecular weight of 566.00 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
PubChem CID169424560
Molecular FormulaC27H28ClF4N5O2
Molecular Weight566.00 g/mol
Exact Mass565.19
IUPAC NameN-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
SMILESCCN1CC=C(c2ccc3c(c2)C(Nc2ccc(F)c(Cl)c2)CCn2nnc(C)c2-3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27ClFN5.C2HF3O2/c1-3-31-11-8-17(9-12-31)18-4-6-20-21(14-18)24(10-13-32-25(20)16(2)29-30-32)28-19-5-7-23(27)22(26)15-19;3-2(4,5)1(6)7/h4-8,14-15,24,28H,3,9-13H2,1-2H3;(H,6,7)
InChIKeyPESFDUMMTHLKCY-UHFFFAOYSA-N
XLogP6.35
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.00
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid 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-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid (CID 169424560) is N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid is CCN1CC=C(c2ccc3c(c2)C(Nc2ccc(F)c(Cl)c2)CCn2nnc(C)c2-3)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PESFDUMMTHLKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5.C2HF3O2/c1-3-31-11-8-17(9-12-31)18-4-6-20-21(14-18)24(10-13-32-25(20)16(2)29-30-32)28-19-5-7-23(27)22(26)15-19;3-2(4,5)1(6)7/h4-8,14-15,24,28H,3,9-13H2,1-2H3;(H,6,7).
What are the key properties of N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid?
N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 566.00 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169424560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).