2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

C33H32F2N4O6 — CID 70418279

About 2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70418279) has the molecular formula C33H32F2N4O6 and a molecular weight of 618.64 g/mol. Its IUPAC name is 2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 70418279
• Molecular Formula: C33H32F2N4O6
• Molecular Weight: 618.64 g/mol
• Exact Mass: 618.23
• IUPAC Name: 2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)OC(C)CC2CN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(N)N1
• InChI: InChI=1S/C33H32F2N4O6/c1-18(14-20-16-38(17-20)30(21-6-10-24(34)11-7-21)22-8-12-25(35)13-9-22)45-33(42)27-19(2)37-31(36)29(32(40)41)28(27)23-4-3-5-26(15-23)39(43)44/h3-13,15,18,20,28,30,37H,14,16-17,36H2,1-2H3,(H,40,41)
• InChIKey: WGMDYCGSQVTPQH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 148.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.64
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 70418279) is 2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)OC(C)CC2CN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(N)N1.

What is the InChIKey of 2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is WGMDYCGSQVTPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O6/c1-18(14-20-16-38(17-20)30(21-6-10-24(34)11-7-21)22-8-12-25(35)13-9-22)45-33(42)27-19(2)37-31(36)29(32(40)41)28(27)23-4-3-5-26(15-23)39(43)44/h3-13,15,18,20,28,30,37H,14,16-17,36H2,1-2H3,(H,40,41).

What are the key properties of 2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 618.64 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[1-[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]propan-2-yloxycarbonyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70418279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).