(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C30H26BrFN8O3 — CID 126643075

About (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643075) has the molecular formula C30H26BrFN8O3 and a molecular weight of 645.49 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126643075
• Molecular Formula: C30H26BrFN8O3
• Molecular Weight: 645.49 g/mol
• Exact Mass: 644.13
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C5CC5)nn4c3)cc12
• InChI: InChI=1S/C30H26BrFN8O3/c1-16(41)29-21-9-18(19-12-33-27-11-22(17-5-6-17)36-40(27)13-19)7-8-23(21)39(37-29)15-28(42)38-14-20(32)10-24(38)30(43)35-26-4-2-3-25(31)34-26/h2-4,7-9,11-13,17,20,24H,5-6,10,14-15H2,1H3,(H,34,35,43)/t20-,24+/m1/s1
• InChIKey: UKNPEZWJMLVMAR-YKSBVNFPSA-N
• XLogP: 4.56
• TPSA: 127.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.49
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126643075) is (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C5CC5)nn4c3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is UKNPEZWJMLVMAR-YKSBVNFPSA-N. The full InChI is InChI=1S/C30H26BrFN8O3/c1-16(41)29-21-9-18(19-12-33-27-11-22(17-5-6-17)36-40(27)13-19)7-8-23(21)39(37-29)15-28(42)38-14-20(32)10-24(38)30(43)35-26-4-2-3-25(31)34-26/h2-4,7-9,11-13,17,20,24H,5-6,10,14-15H2,1H3,(H,34,35,43)/t20-,24+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 645.49 g/mol, XLogP of 4.56, 7 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-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).