2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine

C21H21FN8 — CID 154654235

IUPAC2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine
SMILESCN1CCN(c2nccc3[nH]c(-c4[nH]ncc4/C=C/c4cncc(F)c4)nc23)CC1
InChIInChI=1S/C21H21FN8/c1-29-6-8-30(9-7-29)21-19-17(4-5-24-21)26-20(27-19)18-15(12-25-28-18)3-2-14-10-16(22)13-23-11-14/h2-5,10-13H,6-9H2,1H3,(H,25,28)(H,26,27)/b3-2+
InChIKeyORGDJFFHLOIVSB-NSCUHMNNSA-N
MW404.45 g/mol
LogP2.80
Rot. Bonds4

About 2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine

2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine (PubChem CID 154654235) has the molecular formula C21H21FN8 and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine
PubChem CID154654235
Molecular FormulaC21H21FN8
Molecular Weight404.45 g/mol
Exact Mass404.19
IUPAC Name2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine
SMILESCN1CCN(c2nccc3[nH]c(-c4[nH]ncc4/C=C/c4cncc(F)c4)nc23)CC1
InChIInChI=1S/C21H21FN8/c1-29-6-8-30(9-7-29)21-19-17(4-5-24-21)26-20(27-19)18-15(12-25-28-18)3-2-14-10-16(22)13-23-11-14/h2-5,10-13H,6-9H2,1H3,(H,25,28)(H,26,27)/b3-2+
InChIKeyORGDJFFHLOIVSB-NSCUHMNNSA-N
XLogP2.80
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine?
The IUPAC name of 2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine (CID 154654235) is 2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine is CN1CCN(c2nccc3[nH]c(-c4[nH]ncc4/C=C/c4cncc(F)c4)nc23)CC1.
What is the InChIKey of 2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine?
The InChIKey is ORGDJFFHLOIVSB-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H21FN8/c1-29-6-8-30(9-7-29)21-19-17(4-5-24-21)26-20(27-19)18-15(12-25-28-18)3-2-14-10-16(22)13-23-11-14/h2-5,10-13H,6-9H2,1H3,(H,25,28)(H,26,27)/b3-2+.
What are the key properties of 2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine?
2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine has a molecular weight of 404.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(5-fluoro-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 154654235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).