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

C27H23F2N5O3S2 — CID 19275214

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

6-(difluoromethyl)-3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19275214) has the molecular formula C27H23F2N5O3S2 and a molecular weight of 567.64 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19275214
• Molecular Formula: C27H23F2N5O3S2
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.12
• IUPAC Name: 6-(difluoromethyl)-3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5ccc(C)s5)c34)n2)c(C)c1
• InChI: InChI=1S/C27H23F2N5O3S2/c1-13-4-6-19(14(2)10-13)37-12-34-9-8-17(33-34)26(36)32-22-21-16(20-7-5-15(3)38-20)11-18(24(28)29)31-27(21)39-23(22)25(30)35/h4-11,24H,12H2,1-3H3,(H2,30,35)(H,32,36)
• InChIKey: DZUBPDNRKCQSFE-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19275214) is 6-(difluoromethyl)-3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5ccc(C)s5)c34)n2)c(C)c1.

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

The InChIKey is DZUBPDNRKCQSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O3S2/c1-13-4-6-19(14(2)10-13)37-12-34-9-8-17(33-34)26(36)32-22-21-16(20-7-5-15(3)38-20)11-18(24(28)29)31-27(21)39-23(22)25(30)35/h4-11,24H,12H2,1-3H3,(H2,30,35)(H,32,36).

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

6-(difluoromethyl)-3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 567.64 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19275214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).