(2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-iodo-4-methylpyrrolidine-2-carboxamide

C30H30BrFIN7O4 — CID 170397960

About (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-iodo-4-methylpyrrolidine-2-carboxamide

(2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-iodo-4-methylpyrrolidine-2-carboxamide (PubChem CID 170397960) has the molecular formula C30H30BrFIN7O4 and a molecular weight of 778.42 g/mol. Its IUPAC name is (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-iodo-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-iodo-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 170397960
• Molecular Formula: C30H30BrFIN7O4
• Molecular Weight: 778.42 g/mol
• Exact Mass: 777.06
• IUPAC Name: (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-iodo-4-methylpyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](I)[C@@H](C)C[C@H]2C(=O)Nc2nc(Br)ccc2COCCF)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C30H30BrFIN7O4/c1-16-10-24(30(43)37-29-20(15-44-9-8-32)5-7-25(31)36-29)40(28(16)33)26(42)14-39-23-6-4-19(21-12-34-18(3)35-13-21)11-22(23)27(38-39)17(2)41/h4-7,11-13,16,24,28H,8-10,14-15H2,1-3H3,(H,36,37,43)/t16-,24-,28-/m0/s1
• InChIKey: AEXFRGSRFFYRLN-REUXOYDMSA-N
• XLogP: 5.28
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.42
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-iodo-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-iodo-4-methylpyrrolidine-2-carboxamide (CID 170397960) is (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-iodo-4-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-iodo-4-methylpyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](I)[C@@H](C)C[C@H]2C(=O)Nc2nc(Br)ccc2COCCF)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-iodo-4-methylpyrrolidine-2-carboxamide?

The InChIKey is AEXFRGSRFFYRLN-REUXOYDMSA-N. The full InChI is InChI=1S/C30H30BrFIN7O4/c1-16-10-24(30(43)37-29-20(15-44-9-8-32)5-7-25(31)36-29)40(28(16)33)26(42)14-39-23-6-4-19(21-12-34-18(3)35-13-21)11-22(23)27(38-39)17(2)41/h4-7,11-13,16,24,28H,8-10,14-15H2,1-3H3,(H,36,37,43)/t16-,24-,28-/m0/s1.

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

(2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-iodo-4-methylpyrrolidine-2-carboxamide has a molecular weight of 778.42 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-iodo-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 170397960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).