4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C22H21F3N6O7S — CID 167765275

IUPAC4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CCN1C(=O)c1cccc(S(=O)(=O)NCc2cn(-c3ccnc(C(=O)O)c3)nn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N6O5S.C2HF3O2/c1-13-6-8-25(13)19(27)14-3-2-4-17(9-14)32(30,31)22-11-15-12-26(24-23-15)16-5-7-21-18(10-16)20(28)29;3-2(4,5)1(6)7/h2-5,7,9-10,12-13,22H,6,8,11H2,1H3,(H,28,29);(H,6,7)/t13-;/m0./s1
InChIKeyGBJWZFUHBLHPQE-ZOWNYOTGSA-N
MW570.51 g/mol
LogP1.71
Rot. Bonds7

About 4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167765275) has the molecular formula C22H21F3N6O7S and a molecular weight of 570.51 g/mol. Its IUPAC name is 4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167765275
Molecular FormulaC22H21F3N6O7S
Molecular Weight570.51 g/mol
Exact Mass570.11
IUPAC Name4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CCN1C(=O)c1cccc(S(=O)(=O)NCc2cn(-c3ccnc(C(=O)O)c3)nn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N6O5S.C2HF3O2/c1-13-6-8-25(13)19(27)14-3-2-4-17(9-14)32(30,31)22-11-15-12-26(24-23-15)16-5-7-21-18(10-16)20(28)29;3-2(4,5)1(6)7/h2-5,7,9-10,12-13,22H,6,8,11H2,1H3,(H,28,29);(H,6,7)/t13-;/m0./s1
InChIKeyGBJWZFUHBLHPQE-ZOWNYOTGSA-N
XLogP1.71
TPSA184.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.51
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-acetyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide
CID 121198196
N-ethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 93232744
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 24537601
N-(3-imidazol-1-ylpropyl)-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 74246850
N-cyclopropyl-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 154839161
2-[[(3-fluorophenyl)sulfonylamino]methyl]pyridine-4-carboxylic acid
CID 114324375
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 74242575
(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365208
3-(2-ethylpiperidine-1-carbonyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 109064909
N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 121196161
N-[(3-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]benzenesulfonamide
CID 97154708
3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid
CID 146147230

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167765275) is 4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is C[C@H]1CCN1C(=O)c1cccc(S(=O)(=O)NCc2cn(-c3ccnc(C(=O)O)c3)nn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GBJWZFUHBLHPQE-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H20N6O5S.C2HF3O2/c1-13-6-8-25(13)19(27)14-3-2-4-17(9-14)32(30,31)22-11-15-12-26(24-23-15)16-5-7-21-18(10-16)20(28)29;3-2(4,5)1(6)7/h2-5,7,9-10,12-13,22H,6,8,11H2,1H3,(H,28,29);(H,6,7)/t13-;/m0./s1.
What are the key properties of 4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 570.51 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167765275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).