N-[(2S)-1-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide

C28H29FN6O2 — CID 122460458

About N-[(2S)-1-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide

N-[(2S)-1-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide (PubChem CID 122460458) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is N-[(2S)-1-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide
• PubChem CID: 122460458
• Molecular Formula: C28H29FN6O2
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.23
• IUPAC Name: N-[(2S)-1-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide
• SMILES: N#CC1CN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3cccn3)cc2)C1
• InChI: InChI=1S/C28H29FN6O2/c29-22-8-4-20(5-9-22)24-15-26(24)31-12-1-3-25(28(37)34-17-19(16-30)18-34)33-27(36)21-6-10-23(11-7-21)35-14-2-13-32-35/h2,4-11,13-14,19,24-26,31H,1,3,12,15,17-18H2,(H,33,36)/t24-,25-,26+/m0/s1
• InChIKey: WWHHAMSKHFGBKJ-KKUQBAQOSA-N
• XLogP: 3.02
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide?

The IUPAC name of N-[(2S)-1-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide (CID 122460458) is N-[(2S)-1-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide.

What is the SMILES notation for N-[(2S)-1-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide?

The canonical SMILES for N-[(2S)-1-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide is N#CC1CN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3cccn3)cc2)C1.

What is the InChIKey of N-[(2S)-1-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide?

The InChIKey is WWHHAMSKHFGBKJ-KKUQBAQOSA-N. The full InChI is InChI=1S/C28H29FN6O2/c29-22-8-4-20(5-9-22)24-15-26(24)31-12-1-3-25(28(37)34-17-19(16-30)18-34)33-27(36)21-6-10-23(11-7-21)35-14-2-13-32-35/h2,4-11,13-14,19,24-26,31H,1,3,12,15,17-18H2,(H,33,36)/t24-,25-,26+/m0/s1.

What are the key properties of N-[(2S)-1-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide?

N-[(2S)-1-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide has a molecular weight of 500.58 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(3-cyanoazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 122460458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).