methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate

C28H25BrFN7O5 — CID 126643170

About methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate

methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate (PubChem CID 126643170) has the molecular formula C28H25BrFN7O5 and a molecular weight of 638.45 g/mol. Its IUPAC name is methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate
• PubChem CID: 126643170
• Molecular Formula: C28H25BrFN7O5
• Molecular Weight: 638.45 g/mol
• Exact Mass: 637.11
• IUPAC Name: methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
• InChI: InChI=1S/C28H25BrFN7O5/c1-14(38)25-20-8-16(17-10-31-15(2)32-11-17)4-6-21(20)37(35-25)13-24(39)36-12-18(30)9-22(36)27(40)34-26-19(28(41)42-3)5-7-23(29)33-26/h4-8,10-11,18,22H,9,12-13H2,1-3H3,(H,33,34,40)/t18-,22+/m1/s1
• InChIKey: NOGIRORHXYUCNF-GCJKJVERSA-N
• XLogP: 3.53
• TPSA: 149.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.45
LogP ≤ 5	3.53
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 methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate?

The IUPAC name of methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate (CID 126643170) is methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate.

What is the SMILES notation for methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate?

The canonical SMILES for methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate is COC(=O)c1ccc(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.

What is the InChIKey of methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate?

The InChIKey is NOGIRORHXYUCNF-GCJKJVERSA-N. The full InChI is InChI=1S/C28H25BrFN7O5/c1-14(38)25-20-8-16(17-10-31-15(2)32-11-17)4-6-21(20)37(35-25)13-24(39)36-12-18(30)9-22(36)27(40)34-26-19(28(41)42-3)5-7-23(29)33-26/h4-8,10-11,18,22H,9,12-13H2,1-3H3,(H,33,34,40)/t18-,22+/m1/s1.

What are the key properties of methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate?

methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate has a molecular weight of 638.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate is sourced from PubChem (CID 126643170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).