N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

C₃₁H₃₈FN₇O₂ — CID 122488184

About N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (PubChem CID 122488184) has the molecular formula C₃₁H₃₈FN₇O₂ and a molecular weight of 559.69 g/mol. Its IUPAC name is N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• PubChem CID: 122488184
• Molecular Formula: C₃₁H₃₈FN₇O₂
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.31
• IUPAC Name: N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• SMILES: C=CCN(CCC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCN(C)CC1)C1CC1c1ccc(F)cc1
• InChI: InChI=1S/C31H38FN7O2/c1-3-15-37(29-22-27(29)23-6-10-25(32)11-7-23)16-4-5-28(31(41)38-20-18-36(2)19-21-38)34-30(40)24-8-12-26(13-9-24)39-17-14-33-35-39/h3,6-14,17,27-29H,1,4-5,15-16,18-22H2,2H3,(H,34,40)/t27?,28-,29?/m0/s1
• InChIKey: BZRYUFKUAUZSJE-VJPAEBCTSA-N
• XLogP: 3.10
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The IUPAC name of N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (CID 122488184) is N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

What is the SMILES notation for N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The canonical SMILES for N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is C=CCN(CCC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCN(C)CC1)C1CC1c1ccc(F)cc1.

What is the InChIKey of N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The InChIKey is BZRYUFKUAUZSJE-VJPAEBCTSA-N. The full InChI is InChI=1S/C31H38FN7O2/c1-3-15-37(29-22-27(29)23-6-10-25(32)11-7-23)16-4-5-28(31(41)38-20-18-36(2)19-21-38)34-30(40)24-8-12-26(13-9-24)39-17-14-33-35-39/h3,6-14,17,27-29H,1,4-5,15-16,18-22H2,2H3,(H,34,40)/t27?,28-,29?/m0/s1.

What are the key properties of N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide has a molecular weight of 559.69 g/mol, XLogP of 3.10, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 122488184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122488184 — identifiers, structure, computed properties (public domain)

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