N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

C28H34FN7O2 — CID 122460661

About N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (PubChem CID 122460661) has the molecular formula C28H34FN7O2 and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• PubChem CID: 122460661
• Molecular Formula: C28H34FN7O2
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.29
• IUPAC Name: N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• SMILES: [2H]C1([2H])C(c2ccc(F)cc2)[C@@H]1NCCC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C28H34FN7O2/c1-34-15-17-35(18-16-34)28(38)25(3-2-12-30-26-19-24(26)20-4-8-22(29)9-5-20)32-27(37)21-6-10-23(11-7-21)36-14-13-31-33-36/h4-11,13-14,24-26,30H,2-3,12,15-19H2,1H3,(H,32,37)/t24?,25-,26+/m0/s1/i19D2
• InChIKey: KQKBMHGOHXOHTD-FKDWYWEOSA-N
• XLogP: 2.20
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	2.20
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)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The IUPAC name of N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (CID 122460661) is N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

What is the SMILES notation for N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The canonical SMILES for N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is [2H]C1([2H])C(c2ccc(F)cc2)[C@@H]1NCCC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCN(C)CC1.

What is the InChIKey of N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The InChIKey is KQKBMHGOHXOHTD-FKDWYWEOSA-N. The full InChI is InChI=1S/C28H34FN7O2/c1-34-15-17-35(18-16-34)28(38)25(3-2-12-30-26-19-24(26)20-4-8-22(29)9-5-20)32-27(37)21-6-10-23(11-7-21)36-14-13-31-33-36/h4-11,13-14,24-26,30H,2-3,12,15-19H2,1H3,(H,32,37)/t24?,25-,26+/m0/s1/i19D2.

What are the key properties of N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide has a molecular weight of 521.64 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 122460661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).