4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide

C16H12F2N6O4S — CID 135803214

IUPAC4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C16H12F2N6O4S/c17-13(18)7-3-6(5-1-2-5)10-11(12(14(19)25)29-16(10)20-7)21-15(26)8-4-9(23-22-8)24(27)28/h3-5,13H,1-2H2,(H2,19,25)(H,21,26)(H,22,23)
InChIKeyGUVIGDQUXYWXHO-UHFFFAOYSA-N
MW422.37 g/mol
LogP3.09
Rot. Bonds6

About 4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide

4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 135803214) has the molecular formula C16H12F2N6O4S and a molecular weight of 422.37 g/mol. Its IUPAC name is 4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID135803214
Molecular FormulaC16H12F2N6O4S
Molecular Weight422.37 g/mol
Exact Mass422.06
IUPAC Name4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C16H12F2N6O4S/c17-13(18)7-3-6(5-1-2-5)10-11(12(14(19)25)29-16(10)20-7)21-15(26)8-4-9(23-22-8)24(27)28/h3-5,13H,1-2H2,(H2,19,25)(H,21,26)(H,22,23)
InChIKeyGUVIGDQUXYWXHO-UHFFFAOYSA-N
XLogP3.09
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19479390
4-cyclopropyl-6-(difluoromethyl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19267743
3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19477347
4-cyclopropyl-6-(difluoromethyl)-3-[(1,5-dimethylpyrazole-4-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19474086
4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
CID 19528621
4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19564110
4-cyclopropyl-6-(difluoromethyl)-3-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
CID 19568164
4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19276310
3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19413895
3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19273837
4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19277235
4-cyclopropyl-6-(difluoromethyl)-3-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19453290

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide (CID 135803214) is 4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of 4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is GUVIGDQUXYWXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6O4S/c17-13(18)7-3-6(5-1-2-5)10-11(12(14(19)25)29-16(10)20-7)21-15(26)8-4-9(23-22-8)24(27)28/h3-5,13H,1-2H2,(H2,19,25)(H,21,26)(H,22,23).
What are the key properties of 4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide?
4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 422.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 135803214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).