(2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C28H22ClF2N7O3 — CID 126618525

About (2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126618525) has the molecular formula C28H22ClF2N7O3 and a molecular weight of 577.98 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126618525
• Molecular Formula: C28H22ClF2N7O3
• Molecular Weight: 577.98 g/mol
• Exact Mass: 577.14
• IUPAC Name: (2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2cnccc12
• InChI: InChI=1S/C28H22ClF2N7O3/c1-14(39)26-18-7-8-32-10-22(18)38(36-26)12-23(40)37-11-15(30)9-21(37)28(41)35-19-4-2-3-17(25(19)31)16-5-6-20-27(24(16)29)34-13-33-20/h2-8,10,13,15,21H,9,11-12H2,1H3,(H,33,34)(H,35,41)/t15-,21+/m1/s1
• InChIKey: PKADGYUQXLBQBM-VFNWGFHPSA-N
• XLogP: 4.55
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.98
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126618525) is (2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2cnccc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is PKADGYUQXLBQBM-VFNWGFHPSA-N. The full InChI is InChI=1S/C28H22ClF2N7O3/c1-14(39)26-18-7-8-32-10-22(18)38(36-26)12-23(40)37-11-15(30)9-21(37)28(41)35-19-4-2-3-17(25(19)31)16-5-6-20-27(24(16)29)34-13-33-20/h2-8,10,13,15,21H,9,11-12H2,1H3,(H,33,34)(H,35,41)/t15-,21+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 577.98 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126618525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).