4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide

C20H20F2N6O4S — CID 19528621

IUPAC4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nn(C(C)C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H20F2N6O4S/c1-7-15(28(31)32)8(2)27(26-7)9(3)19(30)25-14-13-11(10-4-5-10)6-12(17(21)22)24-20(13)33-16(14)18(23)29/h6,9-10,17H,4-5H2,1-3H3,(H2,23,29)(H,25,30)
InChIKeyHVYKDZSBIOJVRN-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.13
Rot. Bonds7

About 4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide

4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19528621) has the molecular formula C20H20F2N6O4S and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19528621
Molecular FormulaC20H20F2N6O4S
Molecular Weight478.48 g/mol
Exact Mass478.12
IUPAC Name4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nn(C(C)C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H20F2N6O4S/c1-7-15(28(31)32)8(2)27(26-7)9(3)19(30)25-14-13-11(10-4-5-10)6-12(17(21)22)24-20(13)33-16(14)18(23)29/h6,9-10,17H,4-5H2,1-3H3,(H2,23,29)(H,25,30)
InChIKeyHVYKDZSBIOJVRN-UHFFFAOYSA-N
XLogP4.13
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.13
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

3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19564406
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-[(1,5-dimethylpyrazole-4-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19474086
4-cyclopropyl-6-(difluoromethyl)-3-[(5-nitro-1H-pyrazole-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
CID 135803214
4-cyclopropyl-6-(difluoromethyl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19267743
3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19538010
6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
CID 19538985
3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19538333
6-(difluoromethyl)-4-(furan-2-yl)-3-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
CID 19539286
6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19515882
3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19535204

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (CID 19528621) is 4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(C(C)C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is HVYKDZSBIOJVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O4S/c1-7-15(28(31)32)8(2)27(26-7)9(3)19(30)25-14-13-11(10-4-5-10)6-12(17(21)22)24-20(13)33-16(14)18(23)29/h6,9-10,17H,4-5H2,1-3H3,(H2,23,29)(H,25,30).
What are the key properties of 4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide?
4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 478.48 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-(difluoromethyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19528621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).