(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide

C23H22FN7O3 — CID 135149203

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 135149203) has the molecular formula C23H22FN7O3 and a molecular weight of 463.47 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 135149203
• Molecular Formula: C23H22FN7O3
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.18
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC#N)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C23H22FN7O3/c1-13(32)22-18-7-15(16-9-27-14(2)28-10-16)3-4-19(18)31(29-22)12-21(33)30-11-17(24)8-20(30)23(34)26-6-5-25/h3-4,7,9-10,17,20H,6,8,11-12H2,1-2H3,(H,26,34)/t17-,20+/m1/s1
• InChIKey: JYJQJRBGLAPNPD-XLIONFOSSA-N
• XLogP: 1.58
• TPSA: 133.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide (CID 135149203) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC#N)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is JYJQJRBGLAPNPD-XLIONFOSSA-N. The full InChI is InChI=1S/C23H22FN7O3/c1-13(32)22-18-7-15(16-9-27-14(2)28-10-16)3-4-19(18)31(29-22)12-21(33)30-11-17(24)8-20(30)23(34)26-6-5-25/h3-4,7,9-10,17,20H,6,8,11-12H2,1-2H3,(H,26,34)/t17-,20+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 463.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 135149203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).