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

C22H30FN6OSb — CID 176949707

IUPACN-[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
SMILES[H]/N=C/C(=C(\N)OC1CCC(c2cc(Nc3ccc4c(c3F)CN[Sb]4C)n[nH]2)C1)C(C)C
InChIInChI=1S/C21H27FN6O.CH3.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);1H3;/q-1;;+1/b21-16-,24-11+;;
InChIKeyLDBBOQIFMCVXMC-DNNGIMBQSA-N
MW535.28 g/mol
LogP3.35
Rot. Bonds7

About 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

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 (PubChem CID 176949707) has the molecular formula C22H30FN6OSb and a molecular weight of 535.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID176949707
Molecular FormulaC22H30FN6OSb
Molecular Weight535.28 g/mol
Exact Mass534.15
IUPAC NameN-[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
SMILES[H]/N=C/C(=C(\N)OC1CCC(c2cc(Nc3ccc4c(c3F)CN[Sb]4C)n[nH]2)C1)C(C)C
InChIInChI=1S/C21H27FN6O.CH3.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);1H3;/q-1;;+1/b21-16-,24-11+;;
InChIKeyLDBBOQIFMCVXMC-DNNGIMBQSA-N
XLogP3.35
TPSA111.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.28
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [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 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?
The InChIKey is LDBBOQIFMCVXMC-DNNGIMBQSA-N. The full InChI is InChI=1S/C21H27FN6O.CH3.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);1H3;/q-1;;+1/b21-16-,24-11+;;.
What are the key properties of 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?
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 has a molecular weight of 535.28 g/mol, XLogP of 3.35, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176949707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).