(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide

C33H26ClF2N5O3 — CID 146238505

About (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 146238505) has the molecular formula C33H26ClF2N5O3 and a molecular weight of 614.05 g/mol. Its IUPAC name is (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 146238505
• Molecular Formula: C33H26ClF2N5O3
• Molecular Weight: 614.05 g/mol
• Exact Mass: 613.17
• IUPAC Name: (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(-c2ccc3c(c2)c(C=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cnn1
• InChI: InChI=1S/C33H26ClF2N5O3/c1-19-11-21(14-37-39-19)20-9-10-29-26(12-20)22(18-42)15-40(29)17-31(43)41-16-23(35)13-30(41)33(44)38-28-8-4-6-25(32(28)36)24-5-2-3-7-27(24)34/h2-12,14-15,18,23,30H,13,16-17H2,1H3,(H,38,44)/t23-,30+/m1/s1
• InChIKey: FJIBCEBTVXHSTG-DJUQAAIZSA-N
• XLogP: 6.26
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.05
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 146238505) is (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide is Cc1cc(-c2ccc3c(c2)c(C=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cnn1.

What is the InChIKey of (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is FJIBCEBTVXHSTG-DJUQAAIZSA-N. The full InChI is InChI=1S/C33H26ClF2N5O3/c1-19-11-21(14-37-39-19)20-9-10-29-26(12-20)22(18-42)15-40(29)17-31(43)41-16-23(35)13-30(41)33(44)38-28-8-4-6-25(32(28)36)24-5-2-3-7-27(24)34/h2-12,14-15,18,23,30H,13,16-17H2,1H3,(H,38,44)/t23-,30+/m1/s1.

What are the key properties of (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 614.05 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146238505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).