(2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one

C26H39FN4O — CID 145139174

About (2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one

(2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one (PubChem CID 145139174) has the molecular formula C26H39FN4O and a molecular weight of 442.62 g/mol. Its IUPAC name is (2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: (2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one
• PubChem CID: 145139174
• Molecular Formula: C26H39FN4O
• Molecular Weight: 442.62 g/mol
• Exact Mass: 442.31
• IUPAC Name: (2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one
• SMILES: C=CCN(CCC[C@@H](N)C(=O)N1CCN(C[C@H]2CC2C)CC1)[C@@H]1C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C26H39FN4O/c1-3-10-30(25-17-23(25)20-6-8-22(27)9-7-20)11-4-5-24(28)26(32)31-14-12-29(13-15-31)18-21-16-19(21)2/h3,6-9,19,21,23-25H,1,4-5,10-18,28H2,2H3/t19?,21-,23+,24-,25-/m1/s1
• InChIKey: FHWZSGIFHFENMM-KUTTVAAHSA-N
• XLogP: 3.08
• TPSA: 52.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.62
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one?

The IUPAC name of (2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one (CID 145139174) is (2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one.

What is the SMILES notation for (2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one?

The canonical SMILES for (2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one is C=CCN(CCC[C@@H](N)C(=O)N1CCN(C[C@H]2CC2C)CC1)[C@@H]1C[C@H]1c1ccc(F)cc1.

What is the InChIKey of (2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one?

The InChIKey is FHWZSGIFHFENMM-KUTTVAAHSA-N. The full InChI is InChI=1S/C26H39FN4O/c1-3-10-30(25-17-23(25)20-6-8-22(27)9-7-20)11-4-5-24(28)26(32)31-14-12-29(13-15-31)18-21-16-19(21)2/h3,6-9,19,21,23-25H,1,4-5,10-18,28H2,2H3/t19?,21-,23+,24-,25-/m1/s1.

What are the key properties of (2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one?

(2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one has a molecular weight of 442.62 g/mol, XLogP of 3.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-[4-[[(1S)-2-methylcyclopropyl]methyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 145139174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).