cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide

C23H33CsFN6OSb — CID 176949706

IUPACcesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide
SMILES[CH3-].[Cs+].[H]/N=C/C(=C(\N)OC1CCC(c2cc(Nc3ccc4c(c3F)CN[Sb]4C)n[nH]2)C1)C(C)C
InChIInChI=1S/C21H27FN6O.2CH3.Cs.Sb/c1-12(2)16(11-24)21(25)29-15-7-6-13(8-15)18-9-19(28-27-18)26-17-5-3-4-14(10-23)20(17)22;;;;/h3,5,9,11-13,15,23-24H,6-8,10,25H2,1-2H3,(H2,26,27,28);2*1H3;;/q-1;;-1;2*+1/b21-16-,24-11+;;;;
InChIKeyPJOHJSYEYWUVDF-NQHHTVLYSA-N
MW683.22 g/mol
LogP0.81
Rot. Bonds7

About cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide

cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide (PubChem CID 176949706) has the molecular formula C23H33CsFN6OSb and a molecular weight of 683.22 g/mol. Its IUPAC name is cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide.

Molecular Properties

Compound Namecesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide
PubChem CID176949706
Molecular FormulaC23H33CsFN6OSb
Molecular Weight683.22 g/mol
Exact Mass682.08
IUPAC Namecesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide
SMILES[CH3-].[Cs+].[H]/N=C/C(=C(\N)OC1CCC(c2cc(Nc3ccc4c(c3F)CN[Sb]4C)n[nH]2)C1)C(C)C
InChIInChI=1S/C21H27FN6O.2CH3.Cs.Sb/c1-12(2)16(11-24)21(25)29-15-7-6-13(8-15)18-9-19(28-27-18)26-17-5-3-4-14(10-23)20(17)22;;;;/h3,5,9,11-13,15,23-24H,6-8,10,25H2,1-2H3,(H2,26,27,28);2*1H3;;/q-1;;-1;2*+1/b21-16-,24-11+;;;;
InChIKeyPJOHJSYEYWUVDF-NQHHTVLYSA-N
XLogP0.81
TPSA111.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.22
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine
CID 176949707
N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-2,3-dihydro-1,2-benzothiazol-5-amine
CID 176949455
N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine
CID 176949696
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
[3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate
CID 176714774
(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
5-(3-ethenoxycyclopentyl)-N-(4-fluoro-1,3-dihydro-2-benzothiophen-5-yl)-1H-pyrazol-3-amine
CID 176714746
[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 176714749
[3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate
CID 176949501
[3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate
CID 176949673
[3-[3-(2-fluoro-4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076305
[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate
CID 176714882

Frequently Asked Questions

What is the IUPAC name of cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide?
The IUPAC name of cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide (CID 176949706) is cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide.
What is the SMILES notation for cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide?
The canonical SMILES for cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide is [CH3-].[Cs+].[H]/N=C/C(=C(\N)OC1CCC(c2cc(Nc3ccc4c(c3F)CN[Sb]4C)n[nH]2)C1)C(C)C.
What is the InChIKey of cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide?
The InChIKey is PJOHJSYEYWUVDF-NQHHTVLYSA-N. The full InChI is InChI=1S/C21H27FN6O.2CH3.Cs.Sb/c1-12(2)16(11-24)21(25)29-15-7-6-13(8-15)18-9-19(28-27-18)26-17-5-3-4-14(10-23)20(17)22;;;;/h3,5,9,11-13,15,23-24H,6-8,10,25H2,1-2H3,(H2,26,27,28);2*1H3;;/q-1;;-1;2*+1/b21-16-,24-11+;;;;.
What are the key properties of cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide?
cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide has a molecular weight of 683.22 g/mol, XLogP of 0.81, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide is sourced from PubChem (CID 176949706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).