3-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C19H9Br2F4N5O2S — CID 19508624

About 3-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19508624) has the molecular formula C19H9Br2F4N5O2S and a molecular weight of 607.18 g/mol. Its IUPAC name is 3-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19508624
• Molecular Formula: C19H9Br2F4N5O2S
• Molecular Weight: 607.18 g/mol
• Exact Mass: 604.88
• IUPAC Name: 3-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)(F)F)cc(-c3ccc(F)cc3)c2c1NC(=O)c1n[nH]c(Br)c1Br
• InChI: InChI=1S/C19H9Br2F4N5O2S/c20-11-13(29-30-15(11)21)17(32)28-12-10-8(6-1-3-7(22)4-2-6)5-9(19(23,24)25)27-18(10)33-14(12)16(26)31/h1-5H,(H2,26,31)(H,28,32)(H,29,30)
• InChIKey: ACTMYVJLQZELIM-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.18
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19508624) is 3-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)(F)F)cc(-c3ccc(F)cc3)c2c1NC(=O)c1n[nH]c(Br)c1Br.

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

The InChIKey is ACTMYVJLQZELIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Br2F4N5O2S/c20-11-13(29-30-15(11)21)17(32)28-12-10-8(6-1-3-7(22)4-2-6)5-9(19(23,24)25)27-18(10)33-14(12)16(26)31/h1-5H,(H2,26,31)(H,28,32)(H,29,30).

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

3-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 607.18 g/mol, XLogP of 5.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19508624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).