(Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol

C24H32FN4O2Sb — CID 176949480

About (Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol

(Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol (PubChem CID 176949480) has the molecular formula C24H32FN4O2Sb and a molecular weight of 549.30 g/mol. Its IUPAC name is (Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol.

Molecular Properties

• Compound Name: (Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol
• PubChem CID: 176949480
• Molecular Formula: C24H32FN4O2Sb
• Molecular Weight: 549.30 g/mol
• Exact Mass: 548.15
• IUPAC Name: (Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol
• SMILES: C/C=C(/CO)O/C(=C/CC)C1CCC(c2cc(Nc3ccc4c(c3F)CN[Sb]4C)n[nH]2)C1
• InChI: InChI=1S/C23H29FN4O2.CH3.Sb/c1-3-6-21(30-18(4-2)14-29)16-10-9-15(11-16)20-12-22(28-27-20)26-19-8-5-7-17(13-25)23(19)24;;/h4-6,8,12,15-16,25,29H,3,9-11,13-14H2,1-2H3,(H2,26,27,28);1H3;/q-1;;+1/b18-4-,21-6+
• InChIKey: DTPRZYDSQUMAHK-BPIRKKAWSA-N
• XLogP: 4.31
• TPSA: 82.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.30
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol?

The IUPAC name of (Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol (CID 176949480) is (Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol.

What is the SMILES notation for (Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol?

The canonical SMILES for (Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol is C/C=C(/CO)O/C(=C/CC)C1CCC(c2cc(Nc3ccc4c(c3F)CN[Sb]4C)n[nH]2)C1.

What is the InChIKey of (Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol?

The InChIKey is DTPRZYDSQUMAHK-BPIRKKAWSA-N. The full InChI is InChI=1S/C23H29FN4O2.CH3.Sb/c1-3-6-21(30-18(4-2)14-29)16-10-9-15(11-16)20-12-22(28-27-20)26-19-8-5-7-17(13-25)23(19)24;;/h4-6,8,12,15-16,25,29H,3,9-11,13-14H2,1-2H3,(H2,26,27,28);1H3;/q-1;;+1/b18-4-,21-6+;;.

What are the key properties of (Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol?

(Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol has a molecular weight of 549.30 g/mol, XLogP of 4.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol is sourced from PubChem (CID 176949480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).