3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C18H18F3N5O2S — CID 19557523

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)n(CCC(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(C)c23)n1
InChIInChI=1S/C18H18F3N5O2S/c1-8-6-11(18(19,20)21)23-17-13(8)14(15(29-17)16(22)28)24-12(27)4-5-26-10(3)7-9(2)25-26/h6-7H,4-5H2,1-3H3,(H2,22,28)(H,24,27)
InChIKeyKJSPIZRCNFZQGC-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.56
Rot. Bonds5

About 3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19557523) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19557523
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)n(CCC(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(C)c23)n1
InChIInChI=1S/C18H18F3N5O2S/c1-8-6-11(18(19,20)21)23-17-13(8)14(15(29-17)16(22)28)24-12(27)4-5-26-10(3)7-9(2)25-26/h6-7H,4-5H2,1-3H3,(H2,22,28)(H,24,27)
InChIKeyKJSPIZRCNFZQGC-UHFFFAOYSA-N
XLogP3.56
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19570228
3-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19552098
3-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19516609
4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19563764
6-(difluoromethyl)-4-(5-methylthiophen-2-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
CID 19563767
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19525985
4-methyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19267686
4-methyl-6-(trifluoromethyl)-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19281625
6-(difluoromethyl)-4-methyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19521917
6-(difluoromethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19557663
3-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19520372
3-[(1-ethyl-5-methylpyrazole-4-carbonyl)amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19280793

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19557523) is 3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C)n(CCC(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(C)c23)n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is KJSPIZRCNFZQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-8-6-11(18(19,20)21)23-17-13(8)14(15(29-17)16(22)28)24-12(27)4-5-26-10(3)7-9(2)25-26/h6-7H,4-5H2,1-3H3,(H2,22,28)(H,24,27).
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19557523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).