(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide

C26H22BrF2N7O3 — CID 126622902

About (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide

(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 126622902) has the molecular formula C26H22BrF2N7O3 and a molecular weight of 598.41 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide
• PubChem CID: 126622902
• Molecular Formula: C26H22BrF2N7O3
• Molecular Weight: 598.41 g/mol
• Exact Mass: 597.09
• IUPAC Name: (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2CC(F)(F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C26H22BrF2N7O3/c1-14(37)24-18-8-16(17-10-30-15(2)31-11-17)6-7-19(18)36(34-24)12-23(38)35-13-26(28,29)9-20(35)25(39)33-22-5-3-4-21(27)32-22/h3-8,10-11,20H,9,12-13H2,1-2H3,(H,32,33,39)/t20-/m0/s1
• InChIKey: FWOWQPHCWNCKDQ-FQEVSTJZSA-N
• XLogP: 4.04
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.41
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide (CID 126622902) is (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2CC(F)(F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide?

The InChIKey is FWOWQPHCWNCKDQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22BrF2N7O3/c1-14(37)24-18-8-16(17-10-30-15(2)31-11-17)6-7-19(18)36(34-24)12-23(38)35-13-26(28,29)9-20(35)25(39)33-22-5-3-4-21(27)32-22/h3-8,10-11,20H,9,12-13H2,1-2H3,(H,32,33,39)/t20-/m0/s1.

What are the key properties of (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide?

(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 598.41 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).