N'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide

C18H19ClF2N8 — CID 142423877

IUPACN'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide
SMILESCC(N)=N/N=N/Cc1nc2cnc3ccc(Cl)cc3c2n1C1CN(C)CC1(F)F
InChIInChI=1S/C18H19ClF2N8/c1-10(22)26-27-24-7-16-25-14-6-23-13-4-3-11(19)5-12(13)17(14)29(16)15-8-28(2)9-18(15,20)21/h3-6,15H,7-9H2,1-2H3,(H2,22,24,26)
InChIKeyGNHFUUCODNJXNK-UHFFFAOYSA-N
MW420.86 g/mol
LogP3.60
Rot. Bonds4

About N'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide

N'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide (PubChem CID 142423877) has the molecular formula C18H19ClF2N8 and a molecular weight of 420.86 g/mol. Its IUPAC name is N'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide.

Molecular Properties

Compound NameN'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide
PubChem CID142423877
Molecular FormulaC18H19ClF2N8
Molecular Weight420.86 g/mol
Exact Mass420.14
IUPAC NameN'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide
SMILESCC(N)=N/N=N/Cc1nc2cnc3ccc(Cl)cc3c2n1C1CN(C)CC1(F)F
InChIInChI=1S/C18H19ClF2N8/c1-10(22)26-27-24-7-16-25-14-6-23-13-4-3-11(19)5-12(13)17(14)29(16)15-8-28(2)9-18(15,20)21/h3-6,15H,7-9H2,1-2H3,(H2,22,24,26)
InChIKeyGNHFUUCODNJXNK-UHFFFAOYSA-N
XLogP3.60
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenylprop-1-enyl]azanium
CID 142423963
8-chloro-1-(2,2-difluorocyclobutyl)-2-[(4-methyltriazol-1-yl)methyl]imidazo[4,5-c]quinoline
CID 126682226
3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole
CID 142423810
[8-chloro-1-(3,3-difluorooxan-4-yl)imidazo[4,5-c]quinolin-2-yl]methyl-[(Z)-2-diazenyl-3-methoxyprop-1-enyl]azanium
CID 142423787
8-chloro-2-[(5-methylpyrazin-2-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline
CID 142423913
[3-(3,3-difluoro-1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 71229550
[(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol
CID 146339314
8-chloro-2-(1,2-dihydropyrazin-5-ylmethyl)-1-methylimidazo[4,5-c]quinoline;ethane;hexane
CID 145275425
2-[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetonitrile
CID 126666563
[(2S)-4-[8-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol
CID 126712399
8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trideuteriomethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline
CID 154031581
8-chloro-2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-1-methylimidazo[4,5-c]quinoline
CID 145275483

Frequently Asked Questions

What is the IUPAC name of N'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide?
The IUPAC name of N'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide (CID 142423877) is N'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide.
What is the SMILES notation for N'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide?
The canonical SMILES for N'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide is CC(N)=N/N=N/Cc1nc2cnc3ccc(Cl)cc3c2n1C1CN(C)CC1(F)F.
What is the InChIKey of N'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide?
The InChIKey is GNHFUUCODNJXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N8/c1-10(22)26-27-24-7-16-25-14-6-23-13-4-3-11(19)5-12(13)17(14)29(16)15-8-28(2)9-18(15,20)21/h3-6,15H,7-9H2,1-2H3,(H2,22,24,26).
What are the key properties of N'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide?
N'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide has a molecular weight of 420.86 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[8-chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-yl]methyldiazenyl]ethanimidamide is sourced from PubChem (CID 142423877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).