N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C32H31F3N4O3 — CID 44529587

IUPACN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2c(c1)CCN(C1CCC1)CC2)c1cn(-c2ccccc2)nc1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30N4O.C2HF3O2/c35-30(31-25-15-14-22-16-18-33(26-12-7-13-26)19-17-24(22)20-25)28-21-34(27-10-5-2-6-11-27)32-29(28)23-8-3-1-4-9-23;3-2(4,5)1(6)7/h1-6,8-11,14-15,20-21,26H,7,12-13,16-19H2,(H,31,35);(H,6,7)
InChIKeyVGOUHYSBIWUKBZ-UHFFFAOYSA-N
MW576.62 g/mol
LogP6.38
Rot. Bonds5

About N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44529587) has the molecular formula C32H31F3N4O3 and a molecular weight of 576.62 g/mol. Its IUPAC name is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44529587
Molecular FormulaC32H31F3N4O3
Molecular Weight576.62 g/mol
Exact Mass576.23
IUPAC NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2c(c1)CCN(C1CCC1)CC2)c1cn(-c2ccccc2)nc1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30N4O.C2HF3O2/c35-30(31-25-15-14-22-16-18-33(26-12-7-13-26)19-17-24(22)20-25)28-21-34(27-10-5-2-6-11-27)32-29(28)23-8-3-1-4-9-23;3-2(4,5)1(6)7/h1-6,8-11,14-15,20-21,26H,7,12-13,16-19H2,(H,31,35);(H,6,7)
InChIKeyVGOUHYSBIWUKBZ-UHFFFAOYSA-N
XLogP6.38
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 44529587) is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc2c(c1)CCN(C1CCC1)CC2)c1cn(-c2ccccc2)nc1-c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VGOUHYSBIWUKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O.C2HF3O2/c35-30(31-25-15-14-22-16-18-33(26-12-7-13-26)19-17-24(22)20-25)28-21-34(27-10-5-2-6-11-27)32-29(28)23-8-3-1-4-9-23;3-2(4,5)1(6)7/h1-6,8-11,14-15,20-21,26H,7,12-13,16-19H2,(H,31,35);(H,6,7).
What are the key properties of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 576.62 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-diphenylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).