4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C22H18F3N5O3S — CID 19277480

About 4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19277480) has the molecular formula C22H18F3N5O3S and a molecular weight of 489.48 g/mol. Its IUPAC name is 4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19277480
• Molecular Formula: C22H18F3N5O3S
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.11
• IUPAC Name: 4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccccc1OCn1ccc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(C)c23)n1
• InChI: InChI=1S/C22H18F3N5O3S/c1-11-5-3-4-6-14(11)33-10-30-8-7-13(29-30)20(32)28-17-16-12(2)9-15(22(23,24)25)27-21(16)34-18(17)19(26)31/h3-9H,10H2,1-2H3,(H2,26,31)(H,28,32)
• InChIKey: JLMVQXHPVSQVNK-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19277480) is 4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccccc1OCn1ccc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(C)c23)n1.

What is the InChIKey of 4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is JLMVQXHPVSQVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3S/c1-11-5-3-4-6-14(11)33-10-30-8-7-13(29-30)20(32)28-17-16-12(2)9-15(22(23,24)25)27-21(16)34-18(17)19(26)31/h3-9H,10H2,1-2H3,(H2,26,31)(H,28,32).

What are the key properties of 4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 489.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19277480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).