4-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C18H11F3IN5O3S — CID 19262091

About 4-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

4-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19262091) has the molecular formula C18H11F3IN5O3S and a molecular weight of 561.28 g/mol. Its IUPAC name is 4-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19262091
• Molecular Formula: C18H11F3IN5O3S
• Molecular Weight: 561.28 g/mol
• Exact Mass: 560.96
• IUPAC Name: 4-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cn1cc(I)c(C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccco4)c23)n1
• InChI: InChI=1S/C18H11F3IN5O3S/c1-27-6-8(22)12(26-27)16(29)25-13-11-7(9-3-2-4-30-9)5-10(18(19,20)21)24-17(11)31-14(13)15(23)28/h2-6H,1H3,(H2,23,28)(H,25,29)
• InChIKey: ADYKAXDSVXTGNI-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 116.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.28
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
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-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19262091) is 4-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 4-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 4-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cn1cc(I)c(C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccco4)c23)n1.

What is the InChIKey of 4-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is ADYKAXDSVXTGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3IN5O3S/c1-27-6-8(22)12(26-27)16(29)25-13-11-7(9-3-2-4-30-9)5-10(18(19,20)21)24-17(11)31-14(13)15(23)28/h2-6H,1H3,(H2,23,28)(H,25,29).

What are the key properties of 4-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

4-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 561.28 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(furan-2-yl)-3-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19262091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).