[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate

C28H26FN5O3 — CID 27236570

About [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate

[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 27236570) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

• Compound Name: [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
• PubChem CID: 27236570
• Molecular Formula: C28H26FN5O3
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.20
• IUPAC Name: [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
• SMILES: Cc1c(C#N)c(NC(=O)COC(=O)CCc2cnn(-c3ccccc3)c2)n(Cc2ccc(F)cc2)c1C
• InChI: InChI=1S/C28H26FN5O3/c1-19-20(2)33(16-21-8-11-23(29)12-9-21)28(25(19)14-30)32-26(35)18-37-27(36)13-10-22-15-31-34(17-22)24-6-4-3-5-7-24/h3-9,11-12,15,17H,10,13,16,18H2,1-2H3,(H,32,35)
• InChIKey: AGUFAOIIGHFCAY-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?

The IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate (CID 27236570) is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate.

What is the SMILES notation for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?

The canonical SMILES for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate is Cc1c(C#N)c(NC(=O)COC(=O)CCc2cnn(-c3ccccc3)c2)n(Cc2ccc(F)cc2)c1C.

What is the InChIKey of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?

The InChIKey is AGUFAOIIGHFCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-19-20(2)33(16-21-8-11-23(29)12-9-21)28(25(19)14-30)32-26(35)18-37-27(36)13-10-22-15-31-34(17-22)24-6-4-3-5-7-24/h3-9,11-12,15,17H,10,13,16,18H2,1-2H3,(H,32,35).

What are the key properties of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?

[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 499.55 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 27236570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).