5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid

C13H17ClF3N3O4S — CID 154852949

IUPAC5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1nc(N)ccc1Cl)C1CCS(=O)(=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16ClN3O2S.C2HF3O2/c1-15(8-4-5-18(16,17)7-8)6-10-9(12)2-3-11(13)14-10;3-2(4,5)1(6)7/h2-3,8H,4-7H2,1H3,(H2,13,14);(H,6,7)
InChIKeyQRTBRSZKMLDMJL-UHFFFAOYSA-N
MW403.81 g/mol
LogP1.57
Rot. Bonds3

About 5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid

5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 154852949) has the molecular formula C13H17ClF3N3O4S and a molecular weight of 403.81 g/mol. Its IUPAC name is 5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID154852949
Molecular FormulaC13H17ClF3N3O4S
Molecular Weight403.81 g/mol
Exact Mass403.06
IUPAC Name5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1nc(N)ccc1Cl)C1CCS(=O)(=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16ClN3O2S.C2HF3O2/c1-15(8-4-5-18(16,17)7-8)6-10-9(12)2-3-11(13)14-10;3-2(4,5)1(6)7/h2-3,8H,4-7H2,1H3,(H2,13,14);(H,6,7)
InChIKeyQRTBRSZKMLDMJL-UHFFFAOYSA-N
XLogP1.57
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.81
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide
CID 60716770
3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 43410881
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid
CID 102974194
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979818
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 2404080
6-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 62240492
2-[(6-amino-3-chloro-2-pyridinyl)methyl-cyclopentylamino]acetamide
CID 62891161
N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-6-(methylamino)pyridine-2-carboxamide
CID 62179492
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 41057621
5-chloro-6-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]pyridin-2-amine
CID 55174807
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 107119372

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 154852949) is 5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is CN(Cc1nc(N)ccc1Cl)C1CCS(=O)(=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QRTBRSZKMLDMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2S.C2HF3O2/c1-15(8-4-5-18(16,17)7-8)6-10-9(12)2-3-11(13)14-10;3-2(4,5)1(6)7/h2-3,8H,4-7H2,1H3,(H2,13,14);(H,6,7).
What are the key properties of 5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 403.81 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154852949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).