1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone

C31H28FN5O2 — CID 136648226

IUPAC1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone
SMILESO=C(Cc1ccc(-c2cccc(-c3nc4ccncc4[nH]3)c2O)cc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C31H28FN5O2/c32-24-10-6-22(7-11-24)20-36-14-16-37(17-15-36)29(38)18-21-4-8-23(9-5-21)25-2-1-3-26(30(25)39)31-34-27-12-13-33-19-28(27)35-31/h1-13,19,39H,14-18,20H2,(H,34,35)
InChIKeyZZTMNJZMOMMHSG-UHFFFAOYSA-N
MW521.60 g/mol
LogP5.02
Rot. Bonds6

About 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone

1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone (PubChem CID 136648226) has the molecular formula C31H28FN5O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone
PubChem CID136648226
Molecular FormulaC31H28FN5O2
Molecular Weight521.60 g/mol
Exact Mass521.22
IUPAC Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone
SMILESO=C(Cc1ccc(-c2cccc(-c3nc4ccncc4[nH]3)c2O)cc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C31H28FN5O2/c32-24-10-6-22(7-11-24)20-36-14-16-37(17-15-36)29(38)18-21-4-8-23(9-5-21)25-2-1-3-26(30(25)39)31-34-27-12-13-33-19-28(27)35-31/h1-13,19,39H,14-18,20H2,(H,34,35)
InChIKeyZZTMNJZMOMMHSG-UHFFFAOYSA-N
XLogP5.02
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}-1-pyridin-3-ylurea
CID 23646874
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-{[(pyridin-3-ylcarbamoyl)amino]methyl}phenyl)phenyl)acetic acid
CID 135559077
3-Hydroxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 10766154
2-[3-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2,6-difluorophenyl)carbamoylamino]methyl]phenyl]-4-hydroxyphenyl]-2-methylpropanoic acid
CID 16007120
US10214546, Example 192
CID 121456533
US10214546, Example 199
CID 121464670
US10780092, Example 43-B
CID 132144566
US10780092, Example 128-B
CID 132144680
US10780092, Example 107-B
CID 132145200
US10780092, Example 45-A
CID 132145346
US10087188, Example 161
CID 136215721
3-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}-1-pyridin-2-ylurea
CID 23646873

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone (CID 136648226) is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone is O=C(Cc1ccc(-c2cccc(-c3nc4ccncc4[nH]3)c2O)cc1)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone?
The InChIKey is ZZTMNJZMOMMHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O2/c32-24-10-6-22(7-11-24)20-36-14-16-37(17-15-36)29(38)18-21-4-8-23(9-5-21)25-2-1-3-26(30(25)39)31-34-27-12-13-33-19-28(27)35-31/h1-13,19,39H,14-18,20H2,(H,34,35).
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone?
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone has a molecular weight of 521.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone is sourced from PubChem (CID 136648226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).