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

C21H19ClF3N7O2S — CID 19266951

IUPAC3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4nn(C)c(C)c4Cl)c23)c(C)n1
InChIInChI=1S/C21H19ClF3N7O2S/c1-5-32-7-11(8(2)29-32)10-6-12(21(23,24)25)27-20-13(10)15(17(35-20)18(26)33)28-19(34)16-14(22)9(3)31(4)30-16/h6-7H,5H2,1-4H3,(H2,26,33)(H,28,34)
InChIKeyDSUHVXXXKMKEMF-UHFFFAOYSA-N
MW525.94 g/mol
LogP4.55
Rot. Bonds5

About 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

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 (PubChem CID 19266951) has the molecular formula C21H19ClF3N7O2S and a molecular weight of 525.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19266951
Molecular FormulaC21H19ClF3N7O2S
Molecular Weight525.94 g/mol
Exact Mass525.10
IUPAC Name3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4nn(C)c(C)c4Cl)c23)c(C)n1
InChIInChI=1S/C21H19ClF3N7O2S/c1-5-32-7-11(8(2)29-32)10-6-12(21(23,24)25)27-20-13(10)15(17(35-20)18(26)33)28-19(34)16-14(22)9(3)31(4)30-16/h6-7H,5H2,1-4H3,(H2,26,33)(H,28,34)
InChIKeyDSUHVXXXKMKEMF-UHFFFAOYSA-N
XLogP4.55
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.94
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19266886
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-(1-ethyl-3-methylpyrazol-4-yl)-3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19480047
3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19565775
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
3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19477142
4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19540012
3-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19447149
3-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19455702
3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19276682
3-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19274331
4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19555688

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4nn(C)c(C)c4Cl)c23)c(C)n1.
What is the InChIKey of 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?
The InChIKey is DSUHVXXXKMKEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N7O2S/c1-5-32-7-11(8(2)29-32)10-6-12(21(23,24)25)27-20-13(10)15(17(35-20)18(26)33)28-19(34)16-14(22)9(3)31(4)30-16/h6-7H,5H2,1-4H3,(H2,26,33)(H,28,34).
What are the key properties of 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?
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 has a molecular weight of 525.94 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19266951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).