N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

C29H36FN7O2 — CID 122460455

About N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (PubChem CID 122460455) has the molecular formula C29H36FN7O2 and a molecular weight of 533.65 g/mol. Its IUPAC name is N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• PubChem CID: 122460455
• Molecular Formula: C29H36FN7O2
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.29
• IUPAC Name: N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• SMILES: CCN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1
• InChI: InChI=1S/C29H36FN7O2/c1-2-35-16-18-36(19-17-35)29(39)26(4-3-13-31-27-20-25(27)21-5-9-23(30)10-6-21)33-28(38)22-7-11-24(12-8-22)37-15-14-32-34-37/h5-12,14-15,25-27,31H,2-4,13,16-20H2,1H3,(H,33,38)/t25-,26-,27+/m0/s1
• InChIKey: RFAGCPIEAIDKNT-GMQQYTKMSA-N
• XLogP: 2.59
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The IUPAC name of N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (CID 122460455) is N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The canonical SMILES for N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is CCN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1.

What is the InChIKey of N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The InChIKey is RFAGCPIEAIDKNT-GMQQYTKMSA-N. The full InChI is InChI=1S/C29H36FN7O2/c1-2-35-16-18-36(19-17-35)29(39)26(4-3-13-31-27-20-25(27)21-5-9-23(30)10-6-21)33-28(38)22-7-11-24(12-8-22)37-15-14-32-34-37/h5-12,14-15,25-27,31H,2-4,13,16-20H2,1H3,(H,33,38)/t25-,26-,27+/m0/s1.

What are the key properties of N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide has a molecular weight of 533.65 g/mol, XLogP of 2.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 122460455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).