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

C20H16F5N7O2S — CID 19508338

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

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19508338) has the molecular formula C20H16F5N7O2S and a molecular weight of 513.45 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19508338
• Molecular Formula: C20H16F5N7O2S
• Molecular Weight: 513.45 g/mol
• Exact Mass: 513.10
• IUPAC Name: 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cc(C(F)(F)F)[nH]n4)c23)c1C
• InChI: InChI=1S/C20H16F5N7O2S/c1-3-32-7(2)9(6-27-32)8-4-10(16(21)22)28-19-13(8)14(15(35-19)17(26)33)29-18(34)11-5-12(31-30-11)20(23,24)25/h4-6,16H,3H2,1-2H3,(H2,26,33)(H,29,34)(H,30,31)
• InChIKey: PJOHLSXPNWHZDQ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 131.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19508338) is 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cc(C(F)(F)F)[nH]n4)c23)c1C.

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

The InChIKey is PJOHLSXPNWHZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N7O2S/c1-3-32-7(2)9(6-27-32)8-4-10(16(21)22)28-19-13(8)14(15(35-19)17(26)33)29-18(34)11-5-12(31-30-11)20(23,24)25/h4-6,16H,3H2,1-2H3,(H2,26,33)(H,29,34)(H,30,31).

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

6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 513.45 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19508338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).