N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(2H-tetrazol-5-yl)benzamide

C27H33FN8O2 — CID 122460588

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

N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(2H-tetrazol-5-yl)benzamide (PubChem CID 122460588) has the molecular formula C27H33FN8O2 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 122460588
• Molecular Formula: C27H33FN8O2
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.27
• IUPAC Name: N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(2H-tetrazol-5-yl)benzamide
• SMILES: CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1
• InChI: InChI=1S/C27H33FN8O2/c1-35-13-15-36(16-14-35)27(38)23(3-2-12-29-24-17-22(24)18-8-10-21(28)11-9-18)30-26(37)20-6-4-19(5-7-20)25-31-33-34-32-25/h4-11,22-24,29H,2-3,12-17H2,1H3,(H,30,37)(H,31,32,33,34)/t22-,23-,24+/m0/s1
• InChIKey: DBDDLDRYHQQANQ-KMDXXIMOSA-N
• XLogP: 1.80
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
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)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(2H-tetrazol-5-yl)benzamide (CID 122460588) is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(2H-tetrazol-5-yl)benzamide.

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

The canonical SMILES for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(2H-tetrazol-5-yl)benzamide is CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1.

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

The InChIKey is DBDDLDRYHQQANQ-KMDXXIMOSA-N. The full InChI is InChI=1S/C27H33FN8O2/c1-35-13-15-36(16-14-35)27(38)23(3-2-12-29-24-17-22(24)18-8-10-21(28)11-9-18)30-26(37)20-6-4-19(5-7-20)25-31-33-34-32-25/h4-11,22-24,29H,2-3,12-17H2,1H3,(H,30,37)(H,31,32,33,34)/t22-,23-,24+/m0/s1.

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

N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(2H-tetrazol-5-yl)benzamide has a molecular weight of 520.61 g/mol, XLogP of 1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 122460588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).