N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C23H22F6N4O3S — CID 44526520

IUPACN-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCCc2ccc(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4C)s3)cc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21F3N4OS.C2HF3O2/c1-27-9-3-4-13-5-6-15(10-14(13)12-27)25-20(29)18-8-7-17(30-18)16-11-19(21(22,23)24)26-28(16)2;3-2(4,5)1(6)7/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,25,29);(H,6,7)
InChIKeyMNIQGCQCXCQQLD-UHFFFAOYSA-N
MW548.51 g/mol
LogP5.43
Rot. Bonds3

About N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526520) has the molecular formula C23H22F6N4O3S and a molecular weight of 548.51 g/mol. Its IUPAC name is N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526520
Molecular FormulaC23H22F6N4O3S
Molecular Weight548.51 g/mol
Exact Mass548.13
IUPAC NameN-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCCc2ccc(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4C)s3)cc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21F3N4OS.C2HF3O2/c1-27-9-3-4-13-5-6-15(10-14(13)12-27)25-20(29)18-8-7-17(30-18)16-11-19(21(22,23)24)26-28(16)2;3-2(4,5)1(6)7/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,25,29);(H,6,7)
InChIKeyMNIQGCQCXCQQLD-UHFFFAOYSA-N
XLogP5.43
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526520) is N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CN1CCCc2ccc(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4C)s3)cc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MNIQGCQCXCQQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS.C2HF3O2/c1-27-9-3-4-13-5-6-15(10-14(13)12-27)25-20(29)18-8-7-17(30-18)16-11-19(21(22,23)24)26-28(16)2;3-2(4,5)1(6)7/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,25,29);(H,6,7).
What are the key properties of N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.51 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).