2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

C27H32FN5O3 — CID 123816638

About 2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (PubChem CID 123816638) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
• PubChem CID: 123816638
• Molecular Formula: C27H32FN5O3
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.25
• IUPAC Name: 2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
• SMILES: COc1cc(CNC(=O)C(CC2CCCCC2)/N=C(\N)NC(=O)Cc2cccc(C#N)c2)ccc1F
• InChI: InChI=1S/C27H32FN5O3/c1-36-24-14-21(10-11-22(24)28)17-31-26(35)23(13-18-6-3-2-4-7-18)32-27(30)33-25(34)15-19-8-5-9-20(12-19)16-29/h5,8-12,14,18,23H,2-4,6-7,13,15,17H2,1H3,(H,31,35)(H3,30,32,33,34)
• InChIKey: MSYAMYUWZJGQHD-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 129.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The IUPAC name of 2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (CID 123816638) is 2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for 2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The canonical SMILES for 2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is COc1cc(CNC(=O)C(CC2CCCCC2)/N=C(\N)NC(=O)Cc2cccc(C#N)c2)ccc1F.

What is the InChIKey of 2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The InChIKey is MSYAMYUWZJGQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-36-24-14-21(10-11-22(24)28)17-31-26(35)23(13-18-6-3-2-4-7-18)32-27(30)33-25(34)15-19-8-5-9-20(12-19)16-29/h5,8-12,14,18,23H,2-4,6-7,13,15,17H2,1H3,(H,31,35)(H3,30,32,33,34).

What are the key properties of 2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide has a molecular weight of 493.58 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 123816638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).