3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C27H20Cl2F3N5OS — CID 17021878

About 3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 17021878) has the molecular formula C27H20Cl2F3N5OS and a molecular weight of 590.46 g/mol. Its IUPAC name is 3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 17021878
• Molecular Formula: C27H20Cl2F3N5OS
• Molecular Weight: 590.46 g/mol
• Exact Mass: 589.07
• IUPAC Name: 3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(=O)Nc4ccn(Cc5ccc(Cl)cc5Cl)n4)c(N)c23)cc1C
• InChI: InChI=1S/C27H20Cl2F3N5OS/c1-13-3-4-15(9-14(13)2)18-11-20(27(30,31)32)34-26-22(18)23(33)24(39-26)25(38)35-21-7-8-37(36-21)12-16-5-6-17(28)10-19(16)29/h3-11H,12,33H2,1-2H3,(H,35,36,38)
• InChIKey: IUFCBYDIURDJBQ-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.46
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 17021878) is 3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(=O)Nc4ccn(Cc5ccc(Cl)cc5Cl)n4)c(N)c23)cc1C.

What is the InChIKey of 3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is IUFCBYDIURDJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2F3N5OS/c1-13-3-4-15(9-14(13)2)18-11-20(27(30,31)32)34-26-22(18)23(33)24(39-26)25(38)35-21-7-8-37(36-21)12-16-5-6-17(28)10-19(16)29/h3-11H,12,33H2,1-2H3,(H,35,36,38).

What are the key properties of 3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 590.46 g/mol, XLogP of 7.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(3,4-dimethylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 17021878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).