2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride

C21H21Cl2FN6O — CID 135712499

IUPAC2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride
SMILESCl.Cl.Oc1nc(N2CCN(c3ccccc3F)CC2)[nH]c1/C=C1\C=Nc2ncccc21
InChIInChI=1S/C21H19FN6O.2ClH/c22-16-5-1-2-6-18(16)27-8-10-28(11-9-27)21-25-17(20(29)26-21)12-14-13-24-19-15(14)4-3-7-23-19;;/h1-7,12-13,29H,8-11H2,(H,25,26);2*1H/b14-12+;;
InChIKeyNAVDGLAGQDBJBO-QHXCTMFKSA-N
MW463.34 g/mol
LogP4.08
Rot. Bonds3

About 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride

2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride (PubChem CID 135712499) has the molecular formula C21H21Cl2FN6O and a molecular weight of 463.34 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride
PubChem CID135712499
Molecular FormulaC21H21Cl2FN6O
Molecular Weight463.34 g/mol
Exact Mass462.11
IUPAC Name2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride
SMILESCl.Cl.Oc1nc(N2CCN(c3ccccc3F)CC2)[nH]c1/C=C1\C=Nc2ncccc21
InChIInChI=1S/C21H19FN6O.2ClH/c22-16-5-1-2-6-18(16)27-8-10-28(11-9-27)21-25-17(20(29)26-21)12-14-13-24-19-15(14)4-3-7-23-19;;/h1-7,12-13,29H,8-11H2,(H,25,26);2*1H/b14-12+;;
InChIKeyNAVDGLAGQDBJBO-QHXCTMFKSA-N
XLogP4.08
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-morpholin-4-yl-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride
CID 159124390
2-piperazin-1-yl-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol
CID 136628332
2-[3-(hydroxymethyl)piperidin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
CID 135712643
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135706708
2-(4-methylpiperazin-1-yl)-5-[(5-phenylpyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol
CID 136649248
2-(furan-2-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol
CID 136627613
2-[[(1S)-1-phenylethyl]amino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol
CID 136611138
2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride
CID 161343449
2-[(3-hydroxy-1-phenylpropyl)amino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol
CID 136652744
2-amino-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol
CID 135400863
2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine;dihydrochloride
CID 174610452
4-hydroxy-3-methyl-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-oxazol-2-one
CID 156556197

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride?
The IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride (CID 135712499) is 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride.
What is the SMILES notation for 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride?
The canonical SMILES for 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride is Cl.Cl.Oc1nc(N2CCN(c3ccccc3F)CC2)[nH]c1/C=C1\C=Nc2ncccc21.
What is the InChIKey of 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride?
The InChIKey is NAVDGLAGQDBJBO-QHXCTMFKSA-N. The full InChI is InChI=1S/C21H19FN6O.2ClH/c22-16-5-1-2-6-18(16)27-8-10-28(11-9-27)21-25-17(20(29)26-21)12-14-13-24-19-15(14)4-3-7-23-19;;/h1-7,12-13,29H,8-11H2,(H,25,26);2*1H/b14-12+;;.
What are the key properties of 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride?
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride has a molecular weight of 463.34 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride is sourced from PubChem (CID 135712499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).