4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide

C28H29FN6O2 — CID 122488126

About 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide

4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide (PubChem CID 122488126) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide
• PubChem CID: 122488126
• Molecular Formula: C28H29FN6O2
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.23
• IUPAC Name: 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide
• SMILES: Cn1cc2c(n1)CN(C(=O)[C@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)NC(=O)c1ccc(C#N)cc1)C2
• InChI: InChI=1S/C28H29FN6O2/c1-34-15-21-16-35(17-26(21)33-34)28(37)24(32-27(36)20-6-4-18(14-30)5-7-20)3-2-12-31-25-13-23(25)19-8-10-22(29)11-9-19/h4-11,15,23-25,31H,2-3,12-13,16-17H2,1H3,(H,32,36)/t23-,24-,25+/m0/s1
• InChIKey: FWJMGOKMWGJPDE-CCDWMCETSA-N
• XLogP: 3.00
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.00
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 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide (CID 122488126) is 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide is Cn1cc2c(n1)CN(C(=O)[C@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)NC(=O)c1ccc(C#N)cc1)C2.

What is the InChIKey of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide?

The InChIKey is FWJMGOKMWGJPDE-CCDWMCETSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-34-15-21-16-35(17-26(21)33-34)28(37)24(32-27(36)20-6-4-18(14-30)5-7-20)3-2-12-31-25-13-23(25)19-8-10-22(29)11-9-19/h4-11,15,23-25,31H,2-3,12-13,16-17H2,1H3,(H,32,36)/t23-,24-,25+/m0/s1.

What are the key properties of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide?

4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide has a molecular weight of 500.58 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 122488126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).