6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide

C15H12F2N6O4S — CID 19263950

IUPAC6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3nn(C)cc3[N+](=O)[O-])c12
InChIInChI=1S/C15H12F2N6O4S/c1-5-3-6(12(16)17)19-15-8(5)10(11(28-15)13(18)24)20-14(25)9-7(23(26)27)4-22(2)21-9/h3-4,12H,1-2H3,(H2,18,24)(H,20,25)
InChIKeyMXWRKKBJSAGYNO-UHFFFAOYSA-N
MW410.36 g/mol
LogP2.54
Rot. Bonds5

About 6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19263950) has the molecular formula C15H12F2N6O4S and a molecular weight of 410.36 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19263950
Molecular FormulaC15H12F2N6O4S
Molecular Weight410.36 g/mol
Exact Mass410.06
IUPAC Name6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3nn(C)cc3[N+](=O)[O-])c12
InChIInChI=1S/C15H12F2N6O4S/c1-5-3-6(12(16)17)19-15-8(5)10(11(28-15)13(18)24)20-14(25)9-7(23(26)27)4-22(2)21-9/h3-4,12H,1-2H3,(H2,18,24)(H,20,25)
InChIKeyMXWRKKBJSAGYNO-UHFFFAOYSA-N
XLogP2.54
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19478422
3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19266042
6-(difluoromethyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]-4-methylthieno[2,3-b]pyridine-2-carboxamide
CID 19281073
6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
CID 19539969
3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 19265955
6-(difluoromethyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19280637
6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19478530
3-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide
CID 19534026
6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19522366
6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19568396
3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide
CID 19447444
6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthieno[2,3-b]pyridine-2-carboxamide
CID 19276249

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19263950) is 6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3nn(C)cc3[N+](=O)[O-])c12.
What is the InChIKey of 6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is MXWRKKBJSAGYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N6O4S/c1-5-3-6(12(16)17)19-15-8(5)10(11(28-15)13(18)24)20-14(25)9-7(23(26)27)4-22(2)21-9/h3-4,12H,1-2H3,(H2,18,24)(H,20,25).
What are the key properties of 6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide?
6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 410.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-methyl-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19263950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).