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

C28H27F2N7O3S — CID 19276398

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

6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19276398) has the molecular formula C28H27F2N7O3S and a molecular weight of 579.63 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19276398
• Molecular Formula: C28H27F2N7O3S
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.19
• IUPAC Name: 6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(COc5cc(C)cc(C)c5)n4)c23)c(C)n1
• InChI: InChI=1S/C28H27F2N7O3S/c1-5-36-12-19(16(4)34-36)18-11-21(25(29)30)32-28-22(18)23(24(41-28)26(31)38)33-27(39)20-6-7-37(35-20)13-40-17-9-14(2)8-15(3)10-17/h6-12,25H,5,13H2,1-4H3,(H2,31,38)(H,33,39)
• InChIKey: DFSRARVVNFSWKN-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 129.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19276398) is 6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(COc5cc(C)cc(C)c5)n4)c23)c(C)n1.

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

The InChIKey is DFSRARVVNFSWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O3S/c1-5-36-12-19(16(4)34-36)18-11-21(25(29)30)32-28-22(18)23(24(41-28)26(31)38)33-27(39)20-6-7-37(35-20)13-40-17-9-14(2)8-15(3)10-17/h6-12,25H,5,13H2,1-4H3,(H2,31,38)(H,33,39).

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

6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 579.63 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19276398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).