3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide

C19H19ClFN4+ — CID 140790782

IUPAC3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide
SMILESC[n+]1ccc2ccn(Cc3c(F)cc(/C(N)=N/C4CC4)cc3Cl)c2c1
InChIInChI=1S/C19H19ClFN4/c1-24-6-4-12-5-7-25(18(12)11-24)10-15-16(20)8-13(9-17(15)21)19(22)23-14-2-3-14/h4-9,11,14H,2-3,10H2,1H3,(H2,22,23)/q+1
InChIKeyDMHRGTHMJRGSCD-UHFFFAOYSA-N
MW357.84 g/mol
LogP3.17
Rot. Bonds4

About 3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide

3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide (PubChem CID 140790782) has the molecular formula C19H19ClFN4+ and a molecular weight of 357.84 g/mol. Its IUPAC name is 3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide
PubChem CID140790782
Molecular FormulaC19H19ClFN4+
Molecular Weight357.84 g/mol
Exact Mass357.13
IUPAC Name3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide
SMILESC[n+]1ccc2ccn(Cc3c(F)cc(/C(N)=N/C4CC4)cc3Cl)c2c1
InChIInChI=1S/C19H19ClFN4/c1-24-6-4-12-5-7-25(18(12)11-24)10-15-16(20)8-13(9-17(15)21)19(22)23-14-2-3-14/h4-9,11,14H,2-3,10H2,1H3,(H2,22,23)/q+1
InChIKeyDMHRGTHMJRGSCD-UHFFFAOYSA-N
XLogP3.17
TPSA47.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide (CID 140790782) is 3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide is C[n+]1ccc2ccn(Cc3c(F)cc(/C(N)=N/C4CC4)cc3Cl)c2c1.
What is the InChIKey of 3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide?
The InChIKey is DMHRGTHMJRGSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN4/c1-24-6-4-12-5-7-25(18(12)11-24)10-15-16(20)8-13(9-17(15)21)19(22)23-14-2-3-14/h4-9,11,14H,2-3,10H2,1H3,(H2,22,23)/q+1.
What are the key properties of 3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide?
3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide has a molecular weight of 357.84 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 140790782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).