(2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C32H35BrFN9O6 — CID 170077505

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

(2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 170077505) has the molecular formula C32H35BrFN9O6 and a molecular weight of 740.59 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]pyrimidin-5-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-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 170077505
• Molecular Formula: C32H35BrFN9O6
• Molecular Weight: 740.59 g/mol
• Exact Mass: 739.19
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]pyrimidin-5-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(-c3cnc(CNC(=O)COCCOCCN)nc3)cc12
• InChI: InChI=1S/C32H35BrFN9O6/c1-19(44)31-23-11-20(21-13-36-28(37-14-21)15-38-29(45)18-49-10-9-48-8-7-35)5-6-24(23)43(41-31)17-30(46)42-16-22(34)12-25(42)32(47)40-27-4-2-3-26(33)39-27/h2-6,11,13-14,22,25H,7-10,12,15-18,35H2,1H3,(H,38,45)(H,39,40,47)/t22-,25+/m1/s1
• InChIKey: IMKZUJBBKXUMRO-RDGATRHJSA-N
• XLogP: 2.04
• TPSA: 196.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.59
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]pyrimidin-5-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-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 170077505) is (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]pyrimidin-5-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-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]pyrimidin-5-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-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]pyrimidin-5-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(-c3cnc(CNC(=O)COCCOCCN)nc3)cc12.

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

The InChIKey is IMKZUJBBKXUMRO-RDGATRHJSA-N. The full InChI is InChI=1S/C32H35BrFN9O6/c1-19(44)31-23-11-20(21-13-36-28(37-14-21)15-38-29(45)18-49-10-9-48-8-7-35)5-6-24(23)43(41-31)17-30(46)42-16-22(34)12-25(42)32(47)40-27-4-2-3-26(33)39-27/h2-6,11,13-14,22,25H,7-10,12,15-18,35H2,1H3,(H,38,45)(H,39,40,47)/t22-,25+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 740.59 g/mol, XLogP of 2.04, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 170077505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).