N-(3-chlorophenyl)-9-(1-cyclobutyl-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

C29H31ClF3N5O2 — CID 172761280

IUPACN-(3-chlorophenyl)-9-(1-cyclobutyl-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
SMILESCc1nnn2c1-c1ccc(C3=CCN(C4CCC4)CC3)cc1C(Nc1cccc(Cl)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30ClN5.C2HF3O2/c1-18-27-24-9-8-20(19-10-13-32(14-11-19)23-6-3-7-23)16-25(24)26(12-15-33(27)31-30-18)29-22-5-2-4-21(28)17-22;3-2(4,5)1(6)7/h2,4-5,8-10,16-17,23,26,29H,3,6-7,11-15H2,1H3;(H,6,7)
InChIKeyLSGQYDGHNFRBGT-UHFFFAOYSA-N
MW574.05 g/mol
LogP6.74
Rot. Bonds4

About N-(3-chlorophenyl)-9-(1-cyclobutyl-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-chlorophenyl)-9-(1-cyclobutyl-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 172761280) has the molecular formula C29H31ClF3N5O2 and a molecular weight of 574.05 g/mol. Its IUPAC name is N-(3-chlorophenyl)-9-(1-cyclobutyl-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-chlorophenyl)-9-(1-cyclobutyl-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 CID172761280
Molecular FormulaC29H31ClF3N5O2
Molecular Weight574.05 g/mol
Exact Mass573.21
IUPAC NameN-(3-chlorophenyl)-9-(1-cyclobutyl-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
SMILESCc1nnn2c1-c1ccc(C3=CCN(C4CCC4)CC3)cc1C(Nc1cccc(Cl)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30ClN5.C2HF3O2/c1-18-27-24-9-8-20(19-10-13-32(14-11-19)23-6-3-7-23)16-25(24)26(12-15-33(27)31-30-18)29-22-5-2-4-21(28)17-22;3-2(4,5)1(6)7/h2,4-5,8-10,16-17,23,26,29H,3,6-7,11-15H2,1H3;(H,6,7)
InChIKeyLSGQYDGHNFRBGT-UHFFFAOYSA-N
XLogP6.74
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.05
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-chlorophenyl)-9-(1-cyclobutyl-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-chlorophenyl)-9-(1-cyclobutyl-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-chlorophenyl)-9-(1-cyclobutyl-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 172761280) is N-(3-chlorophenyl)-9-(1-cyclobutyl-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-chlorophenyl)-9-(1-cyclobutyl-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-chlorophenyl)-9-(1-cyclobutyl-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 Cc1nnn2c1-c1ccc(C3=CCN(C4CCC4)CC3)cc1C(Nc1cccc(Cl)c1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-chlorophenyl)-9-(1-cyclobutyl-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 LSGQYDGHNFRBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5.C2HF3O2/c1-18-27-24-9-8-20(19-10-13-32(14-11-19)23-6-3-7-23)16-25(24)26(12-15-33(27)31-30-18)29-22-5-2-4-21(28)17-22;3-2(4,5)1(6)7/h2,4-5,8-10,16-17,23,26,29H,3,6-7,11-15H2,1H3;(H,6,7).
What are the key properties of N-(3-chlorophenyl)-9-(1-cyclobutyl-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-chlorophenyl)-9-(1-cyclobutyl-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 574.05 g/mol, XLogP of 6.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-9-(1-cyclobutyl-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 172761280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).