3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide

C20H16FN5 — CID 129229569

IUPAC3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide
SMILESN/C(=N\c1ccncc1)c1ccc(Cn2ccc3ncccc32)c(F)c1
InChIInChI=1S/C20H16FN5/c21-17-12-14(20(22)25-16-5-9-23-10-6-16)3-4-15(17)13-26-11-7-18-19(26)2-1-8-24-18/h1-12H,13H2,(H2,22,23,25)
InChIKeyBEXZNYXIKHZTGO-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.66
Rot. Bonds4

About 3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide

3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide (PubChem CID 129229569) has the molecular formula C20H16FN5 and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide
PubChem CID129229569
Molecular FormulaC20H16FN5
Molecular Weight345.38 g/mol
Exact Mass345.14
IUPAC Name3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide
SMILESN/C(=N\c1ccncc1)c1ccc(Cn2ccc3ncccc32)c(F)c1
InChIInChI=1S/C20H16FN5/c21-17-12-14(20(22)25-16-5-9-23-10-6-16)3-4-15(17)13-26-11-7-18-19(26)2-1-8-24-18/h1-12H,13H2,(H2,22,23,25)
InChIKeyBEXZNYXIKHZTGO-UHFFFAOYSA-N
XLogP3.66
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide
CID 116618428
3-fluoro-4-(indol-1-ylmethyl)benzamide
CID 63810466
1-(2,2-difluoroethyl)pyrrolo[3,2-b]pyridine
CID 139615824
4-[(6-bromoindol-1-yl)methyl]-3-fluorobenzamide
CID 116621806
[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid
CID 155710915
N'-hydroxy-1-(pyridin-4-ylmethyl)indole-5-carboximidamide
CID 107920748
3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide
CID 24700558
3-fluoro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
CID 104735515
4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-fluorobenzamide
CID 114761112
1-[(4-chloro-2-fluorophenyl)methyl]-4-fluoroindole
CID 114859510
[1-[(4-chloro-2-fluorophenyl)methyl]indol-4-yl]methanamine
CID 114851516
N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide
CID 159567382

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide (CID 129229569) is 3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide is N/C(=N\c1ccncc1)c1ccc(Cn2ccc3ncccc32)c(F)c1.
What is the InChIKey of 3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide?
The InChIKey is BEXZNYXIKHZTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5/c21-17-12-14(20(22)25-16-5-9-23-10-6-16)3-4-15(17)13-26-11-7-18-19(26)2-1-8-24-18/h1-12H,13H2,(H2,22,23,25).
What are the key properties of 3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide?
3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide has a molecular weight of 345.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-pyridin-4-yl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 129229569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).