N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide

C22H26FN4O+ — CID 159567382

IUPACN'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide
SMILESC[n+]1ccc2ccn(Cc3ccc(C(N)=NOC4CCCCC4)cc3F)c2c1
InChIInChI=1S/C22H26FN4O/c1-26-11-9-16-10-12-27(21(16)15-26)14-18-8-7-17(13-20(18)23)22(24)25-28-19-5-3-2-4-6-19/h7-13,15,19H,2-6,14H2,1H3,(H2,24,25)/q+1
InChIKeyRJLSXBHHLDPWNG-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.62
Rot. Bonds5

About N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide

N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide (PubChem CID 159567382) has the molecular formula C22H26FN4O+ and a molecular weight of 381.48 g/mol. Its IUPAC name is N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide
PubChem CID159567382
Molecular FormulaC22H26FN4O+
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide
SMILESC[n+]1ccc2ccn(Cc3ccc(C(N)=NOC4CCCCC4)cc3F)c2c1
InChIInChI=1S/C22H26FN4O/c1-26-11-9-16-10-12-27(21(16)15-26)14-18-8-7-17(13-20(18)23)22(24)25-28-19-5-3-2-4-6-19/h7-13,15,19H,2-6,14H2,1H3,(H2,24,25)/q+1
InChIKeyRJLSXBHHLDPWNG-UHFFFAOYSA-N
XLogP3.62
TPSA56.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(R/S)-6-(4-Fluorophenyl)-1-(tetrahydropyran-2-
CID 124176079
3-(4-Fluorophenyl)-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole
CID 102281816
1-(4-Fluorophenyl)-2-phenylpyrrolo[2,3-c]pyridine
CID 155931284
4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline
CID 11531724
N-[(1-benzyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)methyl]-4-fluoroaniline
CID 11552989
4-fluoro-N-[[1-(2-methoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline
CID 11595708
N-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline
CID 11676797
1-(3-Fluorophenyl)-3-(methylamino)-1-(5-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol
CID 16223828
1-(3-Fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol
CID 16223830
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine
CID 25227495
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-pyrrolo[2,3-c]pyridin-1-ylpropan-2-ol
CID 57636379
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(7-methylpyrrolo[2,3-c]pyridin-1-yl)propan-2-ol
CID 58837456

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide (CID 159567382) is N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide is C[n+]1ccc2ccn(Cc3ccc(C(N)=NOC4CCCCC4)cc3F)c2c1.
What is the InChIKey of N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide?
The InChIKey is RJLSXBHHLDPWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN4O/c1-26-11-9-16-10-12-27(21(16)15-26)14-18-8-7-17(13-20(18)23)22(24)25-28-19-5-3-2-4-6-19/h7-13,15,19H,2-6,14H2,1H3,(H2,24,25)/q+1.
What are the key properties of N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide?
N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide has a molecular weight of 381.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 159567382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).