3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C23H19ClF3N5O2S — CID 19544147

IUPAC3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4cc(Cl)c(C)n4)c23)cc1
InChIInChI=1S/C23H19ClF3N5O2S/c1-11-3-5-13(6-4-11)14-9-16(23(25,26)27)29-22-18(14)19(20(35-22)21(28)34)30-17(33)7-8-32-10-15(24)12(2)31-32/h3-6,9-10H,7-8H2,1-2H3,(H2,28,34)(H,30,33)
InChIKeyLTUKWLUFSKGVKD-UHFFFAOYSA-N
MW521.95 g/mol
LogP5.58
Rot. Bonds6

About 3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19544147) has the molecular formula C23H19ClF3N5O2S and a molecular weight of 521.95 g/mol. Its IUPAC name is 3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19544147
Molecular FormulaC23H19ClF3N5O2S
Molecular Weight521.95 g/mol
Exact Mass521.09
IUPAC Name3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4cc(Cl)c(C)n4)c23)cc1
InChIInChI=1S/C23H19ClF3N5O2S/c1-11-3-5-13(6-4-11)14-9-16(23(25,26)27)29-22-18(14)19(20(35-22)21(28)34)30-17(33)7-8-32-10-15(24)12(2)31-32/h3-6,9-10H,7-8H2,1-2H3,(H2,28,34)(H,30,33)
InChIKeyLTUKWLUFSKGVKD-UHFFFAOYSA-N
XLogP5.58
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.95
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19565727
3-[3-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19539644
3-[[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19521126
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
3-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19534101
4-(4-methylphenyl)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19516076
3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19566003
4-(1,5-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19550113
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
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-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19534117
3-[2-(4-chloropyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19538608

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19544147) is 3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4cc(Cl)c(C)n4)c23)cc1.
What is the InChIKey of 3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is LTUKWLUFSKGVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O2S/c1-11-3-5-13(6-4-11)14-9-16(23(25,26)27)29-22-18(14)19(20(35-22)21(28)34)30-17(33)7-8-32-10-15(24)12(2)31-32/h3-6,9-10H,7-8H2,1-2H3,(H2,28,34)(H,30,33).
What are the key properties of 3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 521.95 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19544147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).