3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C21H22BrF2N5O2S — CID 19564406

IUPAC3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nn(CC(C)C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)c(C)c1Br
InChIInChI=1S/C21H22BrF2N5O2S/c1-8(7-29-10(3)15(22)9(2)28-29)20(31)27-16-14-12(11-4-5-11)6-13(18(23)24)26-21(14)32-17(16)19(25)30/h6,8,11,18H,4-5,7H2,1-3H3,(H2,25,30)(H,27,31)
InChIKeyAJIHEHKAGBSKGU-UHFFFAOYSA-N
MW526.41 g/mol
LogP5.06
Rot. Bonds7

About 3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19564406) has the molecular formula C21H22BrF2N5O2S and a molecular weight of 526.41 g/mol. Its IUPAC name is 3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19564406
Molecular FormulaC21H22BrF2N5O2S
Molecular Weight526.41 g/mol
Exact Mass525.06
IUPAC Name3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nn(CC(C)C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)c(C)c1Br
InChIInChI=1S/C21H22BrF2N5O2S/c1-8(7-29-10(3)15(22)9(2)28-29)20(31)27-16-14-12(11-4-5-11)6-13(18(23)24)26-21(14)32-17(16)19(25)30/h6,8,11,18H,4-5,7H2,1-3H3,(H2,25,30)(H,27,31)
InChIKeyAJIHEHKAGBSKGU-UHFFFAOYSA-N
XLogP5.06
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.41
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(1,5-dimethylpyrazole-4-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19474086
3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19477347
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
3-[[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanoyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19540145
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-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19267743
3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19566337
4-cyclopropyl-6-(difluoromethyl)-3-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19414346
3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495659
4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19276310

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 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) is 3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(CC(C)C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)c(C)c1Br.
What is the InChIKey of 3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is AJIHEHKAGBSKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF2N5O2S/c1-8(7-29-10(3)15(22)9(2)28-29)20(31)27-16-14-12(11-4-5-11)6-13(18(23)24)26-21(14)32-17(16)19(25)30/h6,8,11,18H,4-5,7H2,1-3H3,(H2,25,30)(H,27,31).
What are the key properties of 3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 526.41 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19564406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).