(4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C26H23ClF2N6O2S — CID 166883765

About (4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 166883765) has the molecular formula C26H23ClF2N6O2S and a molecular weight of 557.03 g/mol. Its IUPAC name is (4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 166883765
• Molecular Formula: C26H23ClF2N6O2S
• Molecular Weight: 557.03 g/mol
• Exact Mass: 556.13
• IUPAC Name: (4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1nn(CC(=O)N2C[C@H](F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(C)sc12
• InChI: InChI=1S/C26H23ClF2N6O2S/c1-13-9-19-24(38-13)23(25(30)31)33-35(19)12-21(36)34-11-14(28)10-20(34)26(37)32-18-8-4-6-16(22(18)29)15-5-2-3-7-17(15)27/h2-9,14,20H,10-12H2,1H3,(H3,30,31)(H,32,37)/t14-,20?/m1/s1
• InChIKey: APWISKSEBJFEOB-QMRFKDRMSA-N
• XLogP: 4.73
• TPSA: 117.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.03
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 166883765) is (4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is [H]/N=C(\N)c1nn(CC(=O)N2C[C@H](F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(C)sc12.

What is the InChIKey of (4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is APWISKSEBJFEOB-QMRFKDRMSA-N. The full InChI is InChI=1S/C26H23ClF2N6O2S/c1-13-9-19-24(38-13)23(25(30)31)33-35(19)12-21(36)34-11-14(28)10-20(34)26(37)32-18-8-4-6-16(22(18)29)15-5-2-3-7-17(15)27/h2-9,14,20H,10-12H2,1H3,(H3,30,31)(H,32,37)/t14-,20?/m1/s1.

What are the key properties of (4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

(4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 557.03 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 166883765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).