(1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine

C22H32F2N8 — CID 153382684

About (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine

(1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine (PubChem CID 153382684) has the molecular formula C22H32F2N8 and a molecular weight of 446.55 g/mol. Its IUPAC name is (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine.

Molecular Properties

• Compound Name: (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine
• PubChem CID: 153382684
• Molecular Formula: C22H32F2N8
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.27
• IUPAC Name: (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine
• SMILES: CC1(C)CC(N(N)/C(N)=C(N)/C=C(\N)c2cc(F)c(-c3cn[nH]c3)cc2F)CC(C)(C)N1
• InChI: InChI=1S/C22H32F2N8/c1-21(2)8-13(9-22(3,4)31-21)32(28)20(27)19(26)7-18(25)15-6-16(23)14(5-17(15)24)12-10-29-30-11-12/h5-7,10-11,13,31H,8-9,25-28H2,1-4H3,(H,29,30)/b18-7-,20-19-
• InChIKey: ZRRUDBBGNRXGFP-PKAXEZAOSA-N
• XLogP: 2.23
• TPSA: 148.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine?

The IUPAC name of (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine (CID 153382684) is (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine.

What is the SMILES notation for (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine?

The canonical SMILES for (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine is CC1(C)CC(N(N)/C(N)=C(N)/C=C(\N)c2cc(F)c(-c3cn[nH]c3)cc2F)CC(C)(C)N1.

What is the InChIKey of (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine?

The InChIKey is ZRRUDBBGNRXGFP-PKAXEZAOSA-N. The full InChI is InChI=1S/C22H32F2N8/c1-21(2)8-13(9-22(3,4)31-21)32(28)20(27)19(26)7-18(25)15-6-16(23)14(5-17(15)24)12-10-29-30-11-12/h5-7,10-11,13,31H,8-9,25-28H2,1-4H3,(H,29,30)/b18-7-,20-19-.

What are the key properties of (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine?

(1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine has a molecular weight of 446.55 g/mol, XLogP of 2.23, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine is sourced from PubChem (CID 153382684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).