1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone

C33H30FN3O3 — CID 135399806

IUPAC1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone
SMILESO=C(Cc1ccc(-c2cccc(-c3cc4ccncc4[nH]3)c2O)cc1)N1CCC(O)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C33H30FN3O3/c34-26-10-6-23(7-11-26)20-33(40)13-16-37(17-14-33)31(38)18-22-4-8-24(9-5-22)27-2-1-3-28(32(27)39)29-19-25-12-15-35-21-30(25)36-29/h1-12,15,19,21,36,39-40H,13-14,16-18,20H2
InChIKeyQBXKORXGQXWRSU-UHFFFAOYSA-N
MW535.62 g/mol
LogP5.88
Rot. Bonds6

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

1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone (PubChem CID 135399806) has the molecular formula C33H30FN3O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone
PubChem CID135399806
Molecular FormulaC33H30FN3O3
Molecular Weight535.62 g/mol
Exact Mass535.23
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone
SMILESO=C(Cc1ccc(-c2cccc(-c3cc4ccncc4[nH]3)c2O)cc1)N1CCC(O)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C33H30FN3O3/c34-26-10-6-23(7-11-26)20-33(40)13-16-37(17-14-33)31(38)18-22-4-8-24(9-5-22)27-2-1-3-28(32(27)39)29-19-25-12-15-35-21-30(25)36-29/h1-12,15,19,21,36,39-40H,13-14,16-18,20H2
InChIKeyQBXKORXGQXWRSU-UHFFFAOYSA-N
XLogP5.88
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate
CID 136506353
benzyl N-[4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidin-4-yl]carbamate
CID 136652488
4-benzyl-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 136649403
4-[3-(4-fluorophenyl)-2-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-piperidin-1-ylpropanoyl]piperidine-4-carboxylic acid
CID 136644791
[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(3-pyridin-4-ylpyrazin-2-yl)methanone
CID 89491755
1-[2-(4-fluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 22240695
2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid
CID 11562679
(5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone
CID 123254660
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 110697261
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 77085636
2-(4-fluorophenyl)-1-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperazin-1-yl]ethanone
CID 55678885
4-(4-fluorophenoxy)-1-(2-pyridin-4-ylacetyl)piperidine-4-carboxylic acid
CID 56900262

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone (CID 135399806) is 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone is O=C(Cc1ccc(-c2cccc(-c3cc4ccncc4[nH]3)c2O)cc1)N1CCC(O)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone?
The InChIKey is QBXKORXGQXWRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O3/c34-26-10-6-23(7-11-26)20-33(40)13-16-37(17-14-33)31(38)18-22-4-8-24(9-5-22)27-2-1-3-28(32(27)39)29-19-25-12-15-35-21-30(25)36-29/h1-12,15,19,21,36,39-40H,13-14,16-18,20H2.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone?
1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone has a molecular weight of 535.62 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]ethanone is sourced from PubChem (CID 135399806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).