2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid

C17H26F3N5O5S — CID 118743968

IUPAC2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cc2c(nc1N(C)C)CCN(S(=O)(=O)N(C)C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O3S.C2HF3O2/c1-16-15(21)12-10-11-6-8-20(24(22,23)19(4)5)9-7-13(11)17-14(12)18(2)3;3-2(4,5)1(6)7/h10H,6-9H2,1-5H3,(H,16,21);(H,6,7)
InChIKeySSCGCJFFJNTRPA-UHFFFAOYSA-N
MW469.49 g/mol
LogP0.35
Rot. Bonds4

About 2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid

2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743968) has the molecular formula C17H26F3N5O5S and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743968
Molecular FormulaC17H26F3N5O5S
Molecular Weight469.49 g/mol
Exact Mass469.16
IUPAC Name2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cc2c(nc1N(C)C)CCN(S(=O)(=O)N(C)C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O3S.C2HF3O2/c1-16-15(21)12-10-11-6-8-20(24(22,23)19(4)5)9-7-13(11)17-14(12)18(2)3;3-2(4,5)1(6)7/h10H,6-9H2,1-5H3,(H,16,21);(H,6,7)
InChIKeySSCGCJFFJNTRPA-UHFFFAOYSA-N
XLogP0.35
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 118743968) is 2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)c1cc2c(nc1N(C)C)CCN(S(=O)(=O)N(C)C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SSCGCJFFJNTRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3S.C2HF3O2/c1-16-15(21)12-10-11-6-8-20(24(22,23)19(4)5)9-7-13(11)17-14(12)18(2)3;3-2(4,5)1(6)7/h10H,6-9H2,1-5H3,(H,16,21);(H,6,7).
What are the key properties of 2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 469.49 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-(dimethylsulfamoyl)-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).