(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide

C34H50FN7O4 — CID 162691426

About (2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide

(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide (PubChem CID 162691426) has the molecular formula C34H50FN7O4 and a molecular weight of 639.82 g/mol. Its IUPAC name is (2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide.

Molecular Properties

• Compound Name: (2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide
• PubChem CID: 162691426
• Molecular Formula: C34H50FN7O4
• Molecular Weight: 639.82 g/mol
• Exact Mass: 639.39
• IUPAC Name: (2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](C(=O)Nc2ccnn2C(C)C)C2CCCCCC2)c(F)c1
• InChI: InChI=1S/C34H50FN7O4/c1-6-29(43)39-31(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-32(44)30(24-11-9-7-8-10-12-24)33(45)38-28-15-16-36-42(28)22(2)3/h13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,44)(H,38,45)(H,39,43)/t23-,30-,31+/m0/s1
• InChIKey: LAKHFGKPCCHWBO-IZDARVJKSA-N
• XLogP: 4.54
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.82
LogP ≤ 5	4.54
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-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide?

The IUPAC name of (2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide (CID 162691426) is (2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide.

What is the SMILES notation for (2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide?

The canonical SMILES for (2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](C(=O)Nc2ccnn2C(C)C)C2CCCCCC2)c(F)c1.

What is the InChIKey of (2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide?

The InChIKey is LAKHFGKPCCHWBO-IZDARVJKSA-N. The full InChI is InChI=1S/C34H50FN7O4/c1-6-29(43)39-31(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-32(44)30(24-11-9-7-8-10-12-24)33(45)38-28-15-16-36-42(28)22(2)3/h13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,44)(H,38,45)(H,39,43)/t23-,30-,31+/m0/s1.

What are the key properties of (2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide?

(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide has a molecular weight of 639.82 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide is sourced from PubChem (CID 162691426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).