N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine

C27H40FN4OSb — CID 176949644

About N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine

N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine (PubChem CID 176949644) has the molecular formula C27H40FN4OSb and a molecular weight of 577.40 g/mol. Its IUPAC name is N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine.

Molecular Properties

• Compound Name: N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine
• PubChem CID: 176949644
• Molecular Formula: C27H40FN4OSb
• Molecular Weight: 577.40 g/mol
• Exact Mass: 576.22
• IUPAC Name: N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine
• SMILES: CCC(C)/C(=C\COC1CCC(c2cc(Nc3ccc4c(c3F)CN[Sb]4C)n[nH]2)C1)C(C)(C)C
• InChI: InChI=1S/C26H37FN4O.CH3.Sb/c1-6-17(2)21(26(3,4)5)12-13-32-20-11-10-18(14-20)23-15-24(31-30-23)29-22-9-7-8-19(16-28)25(22)27;;/h7,9,12,15,17-18,20,28H,6,10-11,13-14,16H2,1-5H3,(H2,29,30,31);1H3;/q-1;;+1/b21-12+
• InChIKey: NMORSLLNDZZIMS-VNFMCAGGSA-N
• XLogP: 5.90
• TPSA: 61.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.40
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine?

The IUPAC name of N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine (CID 176949644) is N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine.

What is the SMILES notation for N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine?

The canonical SMILES for N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine is CCC(C)/C(=C\COC1CCC(c2cc(Nc3ccc4c(c3F)CN[Sb]4C)n[nH]2)C1)C(C)(C)C.

What is the InChIKey of N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine?

The InChIKey is NMORSLLNDZZIMS-VNFMCAGGSA-N. The full InChI is InChI=1S/C26H37FN4O.CH3.Sb/c1-6-17(2)21(26(3,4)5)12-13-32-20-11-10-18(14-20)23-15-24(31-30-23)29-22-9-7-8-19(16-28)25(22)27;;/h7,9,12,15,17-18,20,28H,6,10-11,13-14,16H2,1-5H3,(H2,29,30,31);1H3;/q-1;;+1/b21-12+;;.

What are the key properties of N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine?

N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine has a molecular weight of 577.40 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[(E)-3-tert-butyl-4-methylhex-2-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine is sourced from PubChem (CID 176949644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).