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

C19H15F3IN7O2S — CID 19480047

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

4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19480047) has the molecular formula C19H15F3IN7O2S and a molecular weight of 589.34 g/mol. Its IUPAC name is 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19480047
• Molecular Formula: C19H15F3IN7O2S
• Molecular Weight: 589.34 g/mol
• Exact Mass: 589.00
• IUPAC Name: 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4[nH]ncc4I)c23)c(C)n1
• InChI: InChI=1S/C19H15F3IN7O2S/c1-3-30-6-9(7(2)29-30)8-4-11(19(20,21)22)26-18-12(8)14(15(33-18)16(24)31)27-17(32)13-10(23)5-25-28-13/h4-6H,3H2,1-2H3,(H2,24,31)(H,25,28)(H,27,32)
• InChIKey: FAGRNGGEFCMQPS-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 131.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.34
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19480047) is 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4[nH]ncc4I)c23)c(C)n1.

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

The InChIKey is FAGRNGGEFCMQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3IN7O2S/c1-3-30-6-9(7(2)29-30)8-4-11(19(20,21)22)26-18-12(8)14(15(33-18)16(24)31)27-17(32)13-10(23)5-25-28-13/h4-6H,3H2,1-2H3,(H2,24,31)(H,25,28)(H,27,32).

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

4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 589.34 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19480047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).