[3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine

C20H23FN5+ — CID 140790915

IUPAC[3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine
SMILES[H]/N=C(/c1ccc(Cn2ccc3c[n+](C)ccc32)c(F)c1)N1CCNCC1
InChIInChI=1S/C20H23FN5/c1-24-8-5-19-17(13-24)4-9-26(19)14-16-3-2-15(12-18(16)21)20(22)25-10-6-23-7-11-25/h2-5,8-9,12-13,22-23H,6-7,10-11,14H2,1H3/q+1/b22-20-
InChIKeyRONFTWRHLMFXQV-XDOYNYLZSA-N
MW352.44 g/mol
LogP1.88
Rot. Bonds3

About [3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine

[3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine (PubChem CID 140790915) has the molecular formula C20H23FN5+ and a molecular weight of 352.44 g/mol. Its IUPAC name is [3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine.

Molecular Properties

Compound Name[3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine
PubChem CID140790915
Molecular FormulaC20H23FN5+
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name[3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine
SMILES[H]/N=C(/c1ccc(Cn2ccc3c[n+](C)ccc32)c(F)c1)N1CCNCC1
InChIInChI=1S/C20H23FN5/c1-24-8-5-19-17(13-24)4-9-26(19)14-16-3-2-15(12-18(16)21)20(22)25-10-6-23-7-11-25/h2-5,8-9,12-13,22-23H,6-7,10-11,14H2,1H3/q+1/b22-20-
InChIKeyRONFTWRHLMFXQV-XDOYNYLZSA-N
XLogP1.88
TPSA47.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Gevotroline
CID 60547
Carvotroline
CID 72038
5-Fluoro-2-((4-(2-pyridinyl)-1-piperazinyl)methyl)-1H-indole
CID 9796720
4-[1-ethyl-3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridine
CID 11012564
3-(4-Fluorophenyl)-1-methyl-2-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridine
CID 11822822
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(4-methylbenzyl)amine
CID 24744423
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}ethylamine
CID 24746214
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}propylamine
CID 24746217
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}pentylamine
CID 24746540
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}hexylamine
CID 24746542
4-[7-tert-Butylaminomethyl)-2-(4-fluorophenyl)imidazo-[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24887879
2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyrimidin-7-amine
CID 44124695

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine?
The IUPAC name of [3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine (CID 140790915) is [3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine.
What is the SMILES notation for [3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine?
The canonical SMILES for [3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine is [H]/N=C(/c1ccc(Cn2ccc3c[n+](C)ccc32)c(F)c1)N1CCNCC1.
What is the InChIKey of [3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine?
The InChIKey is RONFTWRHLMFXQV-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H23FN5/c1-24-8-5-19-17(13-24)4-9-26(19)14-16-3-2-15(12-18(16)21)20(22)25-10-6-23-7-11-25/h2-5,8-9,12-13,22-23H,6-7,10-11,14H2,1H3/q+1/b22-20-.
What are the key properties of [3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine?
[3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine has a molecular weight of 352.44 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine is sourced from PubChem (CID 140790915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).