(2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide

C35H50FN7O4 — CID 162691423

About (2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide

(2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide (PubChem CID 162691423) has the molecular formula C35H50FN7O4 and a molecular weight of 651.83 g/mol. Its IUPAC name is (2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide.

Molecular Properties

• Compound Name: (2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide
• PubChem CID: 162691423
• Molecular Formula: C35H50FN7O4
• Molecular Weight: 651.83 g/mol
• Exact Mass: 651.39
• IUPAC Name: (2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide
• SMILES: CCn1nccc1NC(=O)[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1
• InChI: InChI=1S/C35H50FN7O4/c1-4-43-29(15-16-37-43)39-34(46)31(25-9-7-5-6-8-10-25)33(45)38-28-14-13-26(22-27(28)36)23(2)32(40-30(44)21-24-11-12-24)35(47)42-19-17-41(3)18-20-42/h13-16,22-25,31-32H,4-12,17-21H2,1-3H3,(H,38,45)(H,39,46)(H,40,44)/t23-,31-,32+/m0/s1
• InChIKey: GFNXIUXJKBWIDT-IDOPARGSSA-N
• XLogP: 4.37
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.83
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide?

The IUPAC name of (2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide (CID 162691423) is (2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide.

What is the SMILES notation for (2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide?

The canonical SMILES for (2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide is CCn1nccc1NC(=O)[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.

What is the InChIKey of (2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide?

The InChIKey is GFNXIUXJKBWIDT-IDOPARGSSA-N. The full InChI is InChI=1S/C35H50FN7O4/c1-4-43-29(15-16-37-43)39-34(46)31(25-9-7-5-6-8-10-25)33(45)38-28-14-13-26(22-27(28)36)23(2)32(40-30(44)21-24-11-12-24)35(47)42-19-17-41(3)18-20-42/h13-16,22-25,31-32H,4-12,17-21H2,1-3H3,(H,38,45)(H,39,46)(H,40,44)/t23-,31-,32+/m0/s1.

What are the key properties of (2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide?

(2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide has a molecular weight of 651.83 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide is sourced from PubChem (CID 162691423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).