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

C27H25BrFN7O5 — CID 126623034

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623034) has the molecular formula C27H25BrFN7O5 and a molecular weight of 626.44 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126623034
• Molecular Formula: C27H25BrFN7O5
• Molecular Weight: 626.44 g/mol
• Exact Mass: 625.11
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: COc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(OC)nc4)ccc32)c1
• InChI: InChI=1S/C27H25BrFN7O5/c1-14(37)25-19-6-15(16-10-30-27(41-3)31-11-16)4-5-20(19)36(34-25)13-24(38)35-12-17(29)7-21(35)26(39)33-23-9-18(40-2)8-22(28)32-23/h4-6,8-11,17,21H,7,12-13H2,1-3H3,(H,32,33,39)/t17-,21+/m1/s1
• InChIKey: NPVQAMPHNHTVJT-UTKZUKDTSA-N
• XLogP: 3.45
• TPSA: 141.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.44
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623034) is (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is COc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(OC)nc4)ccc32)c1.

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

The InChIKey is NPVQAMPHNHTVJT-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H25BrFN7O5/c1-14(37)25-19-6-15(16-10-30-27(41-3)31-11-16)4-5-20(19)36(34-25)13-24(38)35-12-17(29)7-21(35)26(39)33-23-9-18(40-2)8-22(28)32-23/h4-6,8-11,17,21H,7,12-13H2,1-3H3,(H,32,33,39)/t17-,21+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 626.44 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).