3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C21H15ClF3N5O2S — CID 19266886

IUPAC3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1c(Cl)c(C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccccc4)c23)nn1C
InChIInChI=1S/C21H15ClF3N5O2S/c1-9-14(22)16(29-30(9)2)19(32)28-15-13-11(10-6-4-3-5-7-10)8-12(21(23,24)25)27-20(13)33-17(15)18(26)31/h3-8H,1-2H3,(H2,26,31)(H,28,32)
InChIKeyQOWVIYMMTLYMLV-UHFFFAOYSA-N
MW493.90 g/mol
LogP5.03
Rot. Bonds4

About 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19266886) has the molecular formula C21H15ClF3N5O2S and a molecular weight of 493.90 g/mol. Its IUPAC name is 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19266886
Molecular FormulaC21H15ClF3N5O2S
Molecular Weight493.90 g/mol
Exact Mass493.06
IUPAC Name3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1c(Cl)c(C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccccc4)c23)nn1C
InChIInChI=1S/C21H15ClF3N5O2S/c1-9-14(22)16(29-30(9)2)19(32)28-15-13-11(10-6-4-3-5-7-10)8-12(21(23,24)25)27-20(13)33-17(15)18(26)31/h3-8H,1-2H3,(H2,26,31)(H,28,32)
InChIKeyQOWVIYMMTLYMLV-UHFFFAOYSA-N
XLogP5.03
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.90
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19266951
3-[[7-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19466675
3-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19268358
3-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19568677
3-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19481713
3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19464171
3-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 19266239
3-[[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19521126
3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19466380
3-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19534101
3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19538604
3-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19414361

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19266886) is 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1c(Cl)c(C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccccc4)c23)nn1C.
What is the InChIKey of 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is QOWVIYMMTLYMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O2S/c1-9-14(22)16(29-30(9)2)19(32)28-15-13-11(10-6-4-3-5-7-10)8-12(21(23,24)25)27-20(13)33-17(15)18(26)31/h3-8H,1-2H3,(H2,26,31)(H,28,32).
What are the key properties of 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 493.90 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19266886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).