(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

C27H22BrFN8O3 — CID 126643446

About (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643446) has the molecular formula C27H22BrFN8O3 and a molecular weight of 605.43 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126643446
• Molecular Formula: C27H22BrFN8O3
• Molecular Weight: 605.43 g/mol
• Exact Mass: 604.10
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc4ccnn4c3)cc12
• InChI: InChI=1S/C27H22BrFN8O3/c1-15(38)20-13-35(21-3-2-16(6-19(20)21)17-8-31-25-4-5-32-37(25)11-17)14-26(39)36-12-18(29)7-22(36)27(40)34-24-10-30-9-23(28)33-24/h2-6,8-11,13,18,22H,7,12,14H2,1H3,(H,33,34,40)/t18-,22+/m1/s1
• InChIKey: MEBSTPSWYMTDLM-GCJKJVERSA-N
• XLogP: 3.68
• TPSA: 127.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.43
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (CID 126643446) is (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc4ccnn4c3)cc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is MEBSTPSWYMTDLM-GCJKJVERSA-N. The full InChI is InChI=1S/C27H22BrFN8O3/c1-15(38)20-13-35(21-3-2-16(6-19(20)21)17-8-31-25-4-5-32-37(25)11-17)14-26(39)36-12-18(29)7-22(36)27(40)34-24-10-30-9-23(28)33-24/h2-6,8-11,13,18,22H,7,12,14H2,1H3,(H,33,34,40)/t18-,22+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 605.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).