N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide

C29H35FN6O4S — CID 122460671

About N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide

N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide (PubChem CID 122460671) has the molecular formula C29H35FN6O4S and a molecular weight of 582.70 g/mol. Its IUPAC name is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide
• PubChem CID: 122460671
• Molecular Formula: C29H35FN6O4S
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.24
• IUPAC Name: N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide
• SMILES: CS(=O)(=O)N1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3cccn3)cc2)CC1
• InChI: InChI=1S/C29H35FN6O4S/c1-41(39,40)35-18-16-34(17-19-35)29(38)26(4-2-13-31-27-20-25(27)21-5-9-23(30)10-6-21)33-28(37)22-7-11-24(12-8-22)36-15-3-14-32-36/h3,5-12,14-15,25-27,31H,2,4,13,16-20H2,1H3,(H,33,37)/t25-,26-,27+/m0/s1
• InChIKey: VYDLZKRVOWIZGA-GMQQYTKMSA-N
• XLogP: 2.14
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	2.14
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,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide?

The IUPAC name of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide (CID 122460671) is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide.

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

The canonical SMILES for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide is CS(=O)(=O)N1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3cccn3)cc2)CC1.

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

The InChIKey is VYDLZKRVOWIZGA-GMQQYTKMSA-N. The full InChI is InChI=1S/C29H35FN6O4S/c1-41(39,40)35-18-16-34(17-19-35)29(38)26(4-2-13-31-27-20-25(27)21-5-9-23(30)10-6-21)33-28(37)22-7-11-24(12-8-22)36-15-3-14-32-36/h3,5-12,14-15,25-27,31H,2,4,13,16-20H2,1H3,(H,33,37)/t25-,26-,27+/m0/s1.

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

N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide has a molecular weight of 582.70 g/mol, XLogP of 2.14, 11 rotatable bonds, 2 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-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 122460671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).