1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide

C20H16BrF4N5O3S — CID 157477897

About 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide

1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide (PubChem CID 157477897) has the molecular formula C20H16BrF4N5O3S and a molecular weight of 562.34 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide
• PubChem CID: 157477897
• Molecular Formula: C20H16BrF4N5O3S
• Molecular Weight: 562.34 g/mol
• Exact Mass: 561.01
• IUPAC Name: 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)n2)c2cc(C(F)(F)F)sc12
• InChI: InChI=1S/C20H16BrF4N5O3S/c21-15-3-1-2-10(27-15)5-13(31)11-4-9(22)7-29(11)16(32)8-30-12-6-14(20(23,24)25)34-18(12)17(28-30)19(26)33/h1-3,6,9,11H,4-5,7-8H2,(H2,26,33)/t9-,11+/m1/s1
• InChIKey: BVUSOGBAARLTTO-KOLCDFICSA-N
• XLogP: 3.12
• TPSA: 111.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.34
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide (CID 157477897) is 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)n2)c2cc(C(F)(F)F)sc12.

What is the InChIKey of 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide?

The InChIKey is BVUSOGBAARLTTO-KOLCDFICSA-N. The full InChI is InChI=1S/C20H16BrF4N5O3S/c21-15-3-1-2-10(27-15)5-13(31)11-4-9(22)7-29(11)16(32)8-30-12-6-14(20(23,24)25)34-18(12)17(28-30)19(26)33/h1-3,6,9,11H,4-5,7-8H2,(H2,26,33)/t9-,11+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide?

1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide has a molecular weight of 562.34 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 157477897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).