2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid

C29H33FN4O3 — CID 24873345

About 2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid

2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (PubChem CID 24873345) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
• PubChem CID: 24873345
• Molecular Formula: C29H33FN4O3
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.25
• IUPAC Name: 2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
• SMILES: Cc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
• InChI: InChI=1S/C29H33FN4O3/c1-19-15-23(30)16-20(2)27(19)28(35)33-25(29(36)37)17-21-6-8-24(9-7-21)34-13-10-22(11-14-34)18-32-26-5-3-4-12-31-26/h3-9,12,15-16,22,25H,10-11,13-14,17-18H2,1-2H3,(H,31,32)(H,33,35)(H,36,37)
• InChIKey: FSPLAXQMJPHBAM-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (CID 24873345) is 2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is Cc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O.

What is the InChIKey of 2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?

The InChIKey is FSPLAXQMJPHBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-19-15-23(30)16-20(2)27(19)28(35)33-25(29(36)37)17-21-6-8-24(9-7-21)34-13-10-22(11-14-34)18-32-26-5-3-4-12-31-26/h3-9,12,15-16,22,25H,10-11,13-14,17-18H2,1-2H3,(H,31,32)(H,33,35)(H,36,37).

What are the key properties of 2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?

2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid has a molecular weight of 504.61 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 24873345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).