5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone

C46H38F4N4O6 — CID 167600173

IUPAC5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3F)C2)c(CO)c1.O=Cc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2F)C1
InChIInChI=1S/C23H20F2N2O3.C23H18F2N2O3/c2*24-18-6-3-15(4-7-18)22(29)16-5-8-21(17(12-16)14-28)27-11-9-19(13-27)30-23-20(25)2-1-10-26-23/h1-8,10,12,19,28H,9,11,13-14H2;1-8,10,12,14,19H,9,11,13H2/t2*19-/m00/s1
InChIKeyJPSRSKOQUFZKQI-KXSSUAHJSA-N
MW818.82 g/mol
LogP7.80
Rot. Bonds12

About 5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone

5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone (PubChem CID 167600173) has the molecular formula C46H38F4N4O6 and a molecular weight of 818.82 g/mol. Its IUPAC name is 5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone.

Molecular Properties

Compound Name5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone
PubChem CID167600173
Molecular FormulaC46H38F4N4O6
Molecular Weight818.82 g/mol
Exact Mass818.27
IUPAC Name5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3F)C2)c(CO)c1.O=Cc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2F)C1
InChIInChI=1S/C23H20F2N2O3.C23H18F2N2O3/c2*24-18-6-3-15(4-7-18)22(29)16-5-8-21(17(12-16)14-28)27-11-9-19(13-27)30-23-20(25)2-1-10-26-23/h1-8,10,12,19,28H,9,11,13-14H2;1-8,10,12,14,19H,9,11,13H2/t2*19-/m00/s1
InChIKeyJPSRSKOQUFZKQI-KXSSUAHJSA-N
XLogP7.80
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.82
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(hydroxy(phenyl)methyl)-2-((S)-3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156814539
(S)-(4-fluorophenyl)(4-(3-(3-fluoropyridin-2-yloxy)pyrrolidin-1-yl)-3-(hydroxymethyl) phenyl)methanone
CID 156814691
(S)-2-hydroxy-1-(4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-yl)ethanone
CID 156814900
(S)-(4-(3-(3-fluoropyridin-2-yloxy)pyrrolidin-1-yl)-3-(2-hydroxyethyl)phenyl)(p-tolyl)methanone
CID 156815076
(S)-(4-(3-(3-fluoropyridin-2-yloxy)pyrrolidin-1-yl)-3-(hydroxymethyl)phenyl)(o-tolyl)methanone
CID 156815148
(S)-(4-(3-(3-fluoropyridin-2-yloxy)pyrrolidin-1-yl)-3-(hydroxymethyl)phenyl)(p-tolyl)methanone
CID 156815171
(S)-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-carboxylic acid
CID 156815457
(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone
CID 156815672
(2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone
CID 166004204
2-[5-(4-Fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde
CID 156814341
5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde
CID 156814388
(4-Fluorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone
CID 156814412

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone?
The IUPAC name of 5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone (CID 167600173) is 5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone.
What is the SMILES notation for 5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone?
The canonical SMILES for 5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone is O=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3F)C2)c(CO)c1.O=Cc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2F)C1.
What is the InChIKey of 5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone?
The InChIKey is JPSRSKOQUFZKQI-KXSSUAHJSA-N. The full InChI is InChI=1S/C23H20F2N2O3.C23H18F2N2O3/c2*24-18-6-3-15(4-7-18)22(29)16-5-8-21(17(12-16)14-28)27-11-9-19(13-27)30-23-20(25)2-1-10-26-23/h1-8,10,12,19,28H,9,11,13-14H2;1-8,10,12,14,19H,9,11,13H2/t2*19-/m00/s1.
What are the key properties of 5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone?
5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone has a molecular weight of 818.82 g/mol, XLogP of 7.80, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorobenzoyl)-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde;(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone is sourced from PubChem (CID 167600173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).