2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid

C24H25F3N4O5S — CID 155862182

IUPAC2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1c(-c2ccccn2)c(C)n2c1CN(S(=O)(=O)c1ccccc1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O3S.C2HF3O2/c1-16-20(18-11-6-7-12-24-18)21(22(27)23-2)19-15-25(13-8-14-26(16)19)30(28,29)17-9-4-3-5-10-17;3-2(4,5)1(6)7/h3-7,9-12H,8,13-15H2,1-2H3,(H,23,27);(H,6,7)
InChIKeyKARVNEYELHYYKP-UHFFFAOYSA-N
MW538.55 g/mol
LogP3.45
Rot. Bonds4

About 2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid

2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155862182) has the molecular formula C24H25F3N4O5S and a molecular weight of 538.55 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155862182
Molecular FormulaC24H25F3N4O5S
Molecular Weight538.55 g/mol
Exact Mass538.15
IUPAC Name2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1c(-c2ccccn2)c(C)n2c1CN(S(=O)(=O)c1ccccc1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O3S.C2HF3O2/c1-16-20(18-11-6-7-12-24-18)21(22(27)23-2)19-15-25(13-8-14-26(16)19)30(28,29)17-9-4-3-5-10-17;3-2(4,5)1(6)7/h3-7,9-12H,8,13-15H2,1-2H3,(H,23,27);(H,6,7)
InChIKeyKARVNEYELHYYKP-UHFFFAOYSA-N
XLogP3.45
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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CID 155901375
N-methylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 172678259
N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 155862750
4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 55406198
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
2-methylpyridine;2,2,2-trifluoroacetic acid
CID 22066303
2-pyridin-2-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 175747170
N-methyl-4-[(4-pyridin-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl)sulfonyl]benzamide
CID 167529411
8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
CID 110200844
6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid
CID 3969586
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797764
5-(benzenesulfonyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 110872676

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid (CID 155862182) is 2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)c1c(-c2ccccn2)c(C)n2c1CN(S(=O)(=O)c1ccccc1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KARVNEYELHYYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S.C2HF3O2/c1-16-20(18-11-6-7-12-24-18)21(22(27)23-2)19-15-25(13-8-14-26(16)19)30(28,29)17-9-4-3-5-10-17;3-2(4,5)1(6)7/h3-7,9-12H,8,13-15H2,1-2H3,(H,23,27);(H,6,7).
What are the key properties of 2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid?
2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.55 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).