1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine

C26H30ClF3N6 — CID 89271633

About 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine

1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine (PubChem CID 89271633) has the molecular formula C26H30ClF3N6 and a molecular weight of 519.02 g/mol. Its IUPAC name is 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine
• PubChem CID: 89271633
• Molecular Formula: C26H30ClF3N6
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.22
• IUPAC Name: 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine
• SMILES: C=C/C(N)=C(\N/C(N)=N/Cc1cc(F)ccc1F)N(C[C@@H]1CCCNC1)C(=C)c1c(F)cccc1Cl
• InChI: InChI=1S/C26H30ClF3N6/c1-3-23(31)25(35-26(32)34-14-18-12-19(28)9-10-21(18)29)36(15-17-6-5-11-33-13-17)16(2)24-20(27)7-4-8-22(24)30/h3-4,7-10,12,17,33H,1-2,5-6,11,13-15,31H2,(H3,32,34,35)/b25-23-/t17-/m1/s1
• InChIKey: LDNMQSCGSMNKBE-NPPSCJOGSA-N
• XLogP: 4.45
• TPSA: 91.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine?

The IUPAC name of 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine (CID 89271633) is 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine.

What is the SMILES notation for 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine?

The canonical SMILES for 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine is C=C/C(N)=C(\N/C(N)=N/Cc1cc(F)ccc1F)N(C[C@@H]1CCCNC1)C(=C)c1c(F)cccc1Cl.

What is the InChIKey of 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine?

The InChIKey is LDNMQSCGSMNKBE-NPPSCJOGSA-N. The full InChI is InChI=1S/C26H30ClF3N6/c1-3-23(31)25(35-26(32)34-14-18-12-19(28)9-10-21(18)29)36(15-17-6-5-11-33-13-17)16(2)24-20(27)7-4-8-22(24)30/h3-4,7-10,12,17,33H,1-2,5-6,11,13-15,31H2,(H3,32,34,35)/b25-23-/t17-/m1/s1.

What are the key properties of 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine?

1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine has a molecular weight of 519.02 g/mol, XLogP of 4.45, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1Z)-2-amino-1-[1-(2-chloro-6-fluorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(2,5-difluorophenyl)methyl]guanidine is sourced from PubChem (CID 89271633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).