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

C21H15ClF3N5O3S — CID 19507447

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

3-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19507447) has the molecular formula C21H15ClF3N5O3S and a molecular weight of 509.90 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19507447
• Molecular Formula: C21H15ClF3N5O3S
• Molecular Weight: 509.90 g/mol
• Exact Mass: 509.05
• IUPAC Name: 3-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)c3ccnn3COc3ccc(Cl)cc3)c12
• InChI: InChI=1S/C21H15ClF3N5O3S/c1-10-8-14(21(23,24)25)28-20-15(10)16(17(34-20)18(26)31)29-19(32)13-6-7-27-30(13)9-33-12-4-2-11(22)3-5-12/h2-8H,9H2,1H3,(H2,26,31)(H,29,32)
• InChIKey: QYGWHZORRANRON-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.90
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19507447) is 3-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)c3ccnn3COc3ccc(Cl)cc3)c12.

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

The InChIKey is QYGWHZORRANRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O3S/c1-10-8-14(21(23,24)25)28-20-15(10)16(17(34-20)18(26)31)29-19(32)13-6-7-27-30(13)9-33-12-4-2-11(22)3-5-12/h2-8H,9H2,1H3,(H2,26,31)(H,29,32).

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

3-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 509.90 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19507447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).