3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid

C29H26ClFN4O5 — CID 91093369

About 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid

3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid (PubChem CID 91093369) has the molecular formula C29H26ClFN4O5 and a molecular weight of 565.00 g/mol. Its IUPAC name is 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid
• PubChem CID: 91093369
• Molecular Formula: C29H26ClFN4O5
• Molecular Weight: 565.00 g/mol
• Exact Mass: 564.16
• IUPAC Name: 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)CC1(C(=O)OCCNc2ccccn2)C=CC=N1)c1ccc(-c2ccc(F)c(Cl)c2)cc1
• InChI: InChI=1S/C29H26ClFN4O5/c30-22-16-21(9-10-23(22)31)19-5-7-20(8-6-19)24(17-27(37)38)35-26(36)18-29(11-3-13-34-29)28(39)40-15-14-33-25-4-1-2-12-32-25/h1-13,16,24H,14-15,17-18H2,(H,32,33)(H,35,36)(H,37,38)
• InChIKey: KCNLYOHKLPRLHM-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 129.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.00
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid?

The IUPAC name of 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid (CID 91093369) is 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CC1(C(=O)OCCNc2ccccn2)C=CC=N1)c1ccc(-c2ccc(F)c(Cl)c2)cc1.

What is the InChIKey of 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid?

The InChIKey is KCNLYOHKLPRLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O5/c30-22-16-21(9-10-23(22)31)19-5-7-20(8-6-19)24(17-27(37)38)35-26(36)18-29(11-3-13-34-29)28(39)40-15-14-33-25-4-1-2-12-32-25/h1-13,16,24H,14-15,17-18H2,(H,32,33)(H,35,36)(H,37,38).

What are the key properties of 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid?

3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid has a molecular weight of 565.00 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 91093369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).