3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C24H15BrF7N5O2S — CID 19519862

About 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19519862) has the molecular formula C24H15BrF7N5O2S and a molecular weight of 650.37 g/mol. Its IUPAC name is 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19519862
• Molecular Formula: C24H15BrF7N5O2S
• Molecular Weight: 650.37 g/mol
• Exact Mass: 649.00
• IUPAC Name: 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]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)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
• InChI: InChI=1S/C24H15BrF7N5O2S/c25-16-18(10-1-2-10)37(36-20(16)24(30,31)32)8-14(38)35-17-15-12(9-3-5-11(26)6-4-9)7-13(23(27,28)29)34-22(15)40-19(17)21(33)39/h3-7,10H,1-2,8H2,(H2,33,39)(H,35,38)
• InChIKey: HFRJVWJLTYNJBX-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.37
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19519862) is 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]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)Cn1nc(C(F)(F)F)c(Br)c1C1CC1.

What is the InChIKey of 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is HFRJVWJLTYNJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrF7N5O2S/c25-16-18(10-1-2-10)37(36-20(16)24(30,31)32)8-14(38)35-17-15-12(9-3-5-11(26)6-4-9)7-13(23(27,28)29)34-22(15)40-19(17)21(33)39/h3-7,10H,1-2,8H2,(H2,33,39)(H,35,38).

What are the key properties of 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 650.37 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19519862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).