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

C28H21F4N5O3S — CID 19272961

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

3-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19272961) has the molecular formula C28H21F4N5O3S and a molecular weight of 583.57 g/mol. Its IUPAC name is 3-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19272961
• Molecular Formula: C28H21F4N5O3S
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.13
• IUPAC Name: 3-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(C)c(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccc(F)cc5)c34)n2)c1
• InChI: InChI=1S/C28H21F4N5O3S/c1-14-3-4-15(2)20(11-14)40-13-37-10-9-19(36-37)26(39)35-23-22-18(16-5-7-17(29)8-6-16)12-21(28(30,31)32)34-27(22)41-24(23)25(33)38/h3-12H,13H2,1-2H3,(H2,33,38)(H,35,39)
• InChIKey: CJCWJVRGWWOWOJ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19272961) is 3-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(C)c(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccc(F)cc5)c34)n2)c1.

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

The InChIKey is CJCWJVRGWWOWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N5O3S/c1-14-3-4-15(2)20(11-14)40-13-37-10-9-19(36-37)26(39)35-23-22-18(16-5-7-17(29)8-6-16)12-21(28(30,31)32)34-27(22)41-24(23)25(33)38/h3-12H,13H2,1-2H3,(H2,33,38)(H,35,39).

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

3-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 583.57 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19272961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).