(2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide

C19H19F2N5O5S — CID 91568361

IUPAC(2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide
SMILESCN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)N(N)C(=O)c1cccnc1
InChIInChI=1S/C19H19F2N5O5S/c1-25(12-22)18(28)15(26(23)17(27)13-6-4-8-24-9-13)11-32(29,30)10-14-5-2-3-7-16(14)31-19(20)21/h2-9,15,19H,10-11,23H2,1H3/t15-/m0/s1
InChIKeyZDSMWYMJPVXOTN-HNNXBMFYSA-N
MW467.45 g/mol
LogP0.92
Rot. Bonds9

About (2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide

(2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide (PubChem CID 91568361) has the molecular formula C19H19F2N5O5S and a molecular weight of 467.45 g/mol. Its IUPAC name is (2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide
PubChem CID91568361
Molecular FormulaC19H19F2N5O5S
Molecular Weight467.45 g/mol
Exact Mass467.11
IUPAC Name(2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide
SMILESCN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)N(N)C(=O)c1cccnc1
InChIInChI=1S/C19H19F2N5O5S/c1-25(12-22)18(28)15(26(23)17(27)13-6-4-8-24-9-13)11-32(29,30)10-14-5-2-3-7-16(14)31-19(20)21/h2-9,15,19H,10-11,23H2,1H3/t15-/m0/s1
InChIKeyZDSMWYMJPVXOTN-HNNXBMFYSA-N
XLogP0.92
TPSA146.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide
CID 24886582
N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide
CID 24885867
3-chloro-N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 24886814
[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
CID 142051589
(E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide
CID 60597595
N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide
CID 18381722
N-[[2-(difluoromethoxy)phenyl]methyl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 55665911
2-[amino(pyridine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 174613467
N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 22054004
2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid
CID 54111128
(2R)-N-(1-cyanocyclopropyl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanamide
CID 90735409
[2-(difluoromethoxy)phenyl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 46544000

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide (CID 91568361) is (2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide is CN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)N(N)C(=O)c1cccnc1.
What is the InChIKey of (2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide?
The InChIKey is ZDSMWYMJPVXOTN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19F2N5O5S/c1-25(12-22)18(28)15(26(23)17(27)13-6-4-8-24-9-13)11-32(29,30)10-14-5-2-3-7-16(14)31-19(20)21/h2-9,15,19H,10-11,23H2,1H3/t15-/m0/s1.
What are the key properties of (2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide?
(2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide has a molecular weight of 467.45 g/mol, XLogP of 0.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[amino(pyridine-3-carbonyl)amino]-N-cyano-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-methylpropanamide is sourced from PubChem (CID 91568361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).