N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide

C24H32FN5O — CID 56542609

About N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide (PubChem CID 56542609) has the molecular formula C24H32FN5O and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
• PubChem CID: 56542609
• Molecular Formula: C24H32FN5O
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.26
• IUPAC Name: N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
• SMILES: Cc1c(C#N)c(NC(=O)CN2CCC(NC(C)C)CC2)n(Cc2ccc(F)cc2)c1C
• InChI: InChI=1S/C24H32FN5O/c1-16(2)27-21-9-11-29(12-10-21)15-23(31)28-24-22(13-26)17(3)18(4)30(24)14-19-5-7-20(25)8-6-19/h5-8,16,21,27H,9-12,14-15H2,1-4H3,(H,28,31)
• InChIKey: QLUUIZXEPJKSFG-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 73.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide?

The IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide (CID 56542609) is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide.

What is the SMILES notation for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide?

The canonical SMILES for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2CCC(NC(C)C)CC2)n(Cc2ccc(F)cc2)c1C.

What is the InChIKey of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide?

The InChIKey is QLUUIZXEPJKSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O/c1-16(2)27-21-9-11-29(12-10-21)15-23(31)28-24-22(13-26)17(3)18(4)30(24)14-19-5-7-20(25)8-6-19/h5-8,16,21,27H,9-12,14-15H2,1-4H3,(H,28,31).

What are the key properties of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide?

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide has a molecular weight of 425.55 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide is sourced from PubChem (CID 56542609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).