(Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

C41H46F4N4O4 — CID 177033028

About (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

(Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 177033028) has the molecular formula C41H46F4N4O4 and a molecular weight of 734.83 g/mol. Its IUPAC name is (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
• PubChem CID: 177033028
• Molecular Formula: C41H46F4N4O4
• Molecular Weight: 734.83 g/mol
• Exact Mass: 734.35
• IUPAC Name: (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
• SMILES: C=C(N)c1c(F)ccc(C(=C(\C)N)/C(C)=N/C)c1F.COc1ccc(CN2CCC(F)(F)CC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12
• InChI: InChI=1S/C27H29F2NO4.C14H17F2N3/c1-33-23-11-9-19(17-30-15-13-27(28,29)14-16-30)26(34-2)25(23)22-8-4-6-20-18(10-12-24(31)32)5-3-7-21(20)22;1-7(17)12(9(3)19-4)10-5-6-11(15)13(8(2)18)14(10)16/h3-9,11H,10,12-17H2,1-2H3,(H,31,32);5-6H,2,17-18H2,1,3-4H3/b;12-7+,19-9+
• InChIKey: VQQNQHZVQQDBML-XCJVAWLGSA-N
• XLogP: 8.45
• TPSA: 123.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.83
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The IUPAC name of (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (CID 177033028) is (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is C=C(N)c1c(F)ccc(C(=C(\C)N)/C(C)=N/C)c1F.COc1ccc(CN2CCC(F)(F)CC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12.

What is the InChIKey of (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The InChIKey is VQQNQHZVQQDBML-XCJVAWLGSA-N. The full InChI is InChI=1S/C27H29F2NO4.C14H17F2N3/c1-33-23-11-9-19(17-30-15-13-27(28,29)14-16-30)26(34-2)25(23)22-8-4-6-20-18(10-12-24(31)32)5-3-7-21(20)22;1-7(17)12(9(3)19-4)10-5-6-11(15)13(8(2)18)14(10)16/h3-9,11H,10,12-17H2,1-2H3,(H,31,32);5-6H,2,17-18H2,1,3-4H3/b;12-7+,19-9+.

What are the key properties of (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

(Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 734.83 g/mol, XLogP of 8.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177033028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).