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

C21H11ClF7N5O2S — CID 19481713

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

3-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19481713) has the molecular formula C21H11ClF7N5O2S and a molecular weight of 565.86 g/mol. Its IUPAC name is 3-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19481713
• Molecular Formula: C21H11ClF7N5O2S
• Molecular Weight: 565.86 g/mol
• Exact Mass: 565.02
• IUPAC Name: 3-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1c(C(N)=O)sc2nc(C(F)(F)F)cc(-c3ccc(F)cc3)c12
• InChI: InChI=1S/C21H11ClF7N5O2S/c1-34-14(12(22)16(33-34)21(27,28)29)18(36)32-13-11-9(7-2-4-8(23)5-3-7)6-10(20(24,25)26)31-19(11)37-15(13)17(30)35/h2-6H,1H3,(H2,30,35)(H,32,36)
• InChIKey: LSSUGMMJLFQPRZ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.86
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 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) is 3-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1c(C(N)=O)sc2nc(C(F)(F)F)cc(-c3ccc(F)cc3)c12.

What is the InChIKey of 3-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is LSSUGMMJLFQPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF7N5O2S/c1-34-14(12(22)16(33-34)21(27,28)29)18(36)32-13-11-9(7-2-4-8(23)5-3-7)6-10(20(24,25)26)31-19(11)37-15(13)17(30)35/h2-6H,1H3,(H2,30,35)(H,32,36).

What are the key properties of 3-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 565.86 g/mol, XLogP of 5.88, 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-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19481713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).