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

C28H30F4N4O3 — CID 69181366

IUPACN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccc2c(c1)CCN(C1CCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29FN4O.C2HF3O2/c1-17-25(18(2)31(29-17)24-10-7-21(27)8-11-24)26(32)28-22-9-6-19-12-14-30(23-4-3-5-23)15-13-20(19)16-22;3-2(4,5)1(6)7/h6-11,16,23H,3-5,12-15H2,1-2H3,(H,28,32);(H,6,7)
InChIKeyHSYDCUQKDKGJOH-UHFFFAOYSA-N
MW546.57 g/mol
LogP5.47
Rot. Bonds4

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

N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69181366) has the molecular formula C28H30F4N4O3 and a molecular weight of 546.57 g/mol. Its IUPAC name is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69181366
Molecular FormulaC28H30F4N4O3
Molecular Weight546.57 g/mol
Exact Mass546.23
IUPAC NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccc2c(c1)CCN(C1CCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29FN4O.C2HF3O2/c1-17-25(18(2)31(29-17)24-10-7-21(27)8-11-24)26(32)28-22-9-6-19-12-14-30(23-4-3-5-23)15-13-20(19)16-22;3-2(4,5)1(6)7/h6-11,16,23H,3-5,12-15H2,1-2H3,(H,28,32);(H,6,7)
InChIKeyHSYDCUQKDKGJOH-UHFFFAOYSA-N
XLogP5.47
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69180743
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 69181474
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 69184943
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69182814
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69180109
N-[4-(cyclopropanecarbonylamino)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 41266192
1-(4-fluorophenyl)-3,5-dimethyl-N-pyridin-4-ylpyrazole-4-carboxamide
CID 25336520
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-methyl-1,6-naphthyridine-3-carboxamide
CID 11234562
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 46671077
4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 58940736
1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69181187
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2,5-oxadiazole-3-carboxamide
CID 11738472

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 69181366) is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-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-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccc2c(c1)CCN(C1CCC1)CC2.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-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HSYDCUQKDKGJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O.C2HF3O2/c1-17-25(18(2)31(29-17)24-10-7-21(27)8-11-24)26(32)28-22-9-6-19-12-14-30(23-4-3-5-23)15-13-20(19)16-22;3-2(4,5)1(6)7/h6-11,16,23H,3-5,12-15H2,1-2H3,(H,28,32);(H,6,7).
What are the key properties of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.57 g/mol, XLogP of 5.47, 4 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-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69181366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).