2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol

C48H44Cl2F2N4O6 — CID 167532722

IUPAC2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol
SMILESO=CCc1cc(C(=O)c2cccc(F)c2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1cc(C(O)c2cccc(F)c2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C24H24ClFN2O3.C24H20ClFN2O3/c2*25-21-5-2-10-27-24(21)31-20-8-11-28(15-20)22-7-6-18(13-16(22)9-12-29)23(30)17-3-1-4-19(26)14-17/h1-7,10,13-14,20,23,29-30H,8-9,11-12,15H2;1-7,10,12-14,20H,8-9,11,15H2/t20-,23?;20-/m00/s1
InChIKeyAEPNNCZHRKGJFV-VQBLTDSCSA-N
MW881.80 g/mol
LogP8.65
Rot. Bonds14

About 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol

2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol (PubChem CID 167532722) has the molecular formula C48H44Cl2F2N4O6 and a molecular weight of 881.80 g/mol. Its IUPAC name is 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol
PubChem CID167532722
Molecular FormulaC48H44Cl2F2N4O6
Molecular Weight881.80 g/mol
Exact Mass880.26
IUPAC Name2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol
SMILESO=CCc1cc(C(=O)c2cccc(F)c2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1cc(C(O)c2cccc(F)c2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C24H24ClFN2O3.C24H20ClFN2O3/c2*25-21-5-2-10-27-24(21)31-20-8-11-28(15-20)22-7-6-18(13-16(22)9-12-29)23(30)17-3-1-4-19(26)14-17/h1-7,10,13-14,20,23,29-30H,8-9,11-12,15H2;1-7,10,12-14,20H,8-9,11,15H2/t20-,23?;20-/m00/s1
InChIKeyAEPNNCZHRKGJFV-VQBLTDSCSA-N
XLogP8.65
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.80
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol?
The IUPAC name of 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol (CID 167532722) is 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol.
What is the SMILES notation for 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol?
The canonical SMILES for 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol is O=CCc1cc(C(=O)c2cccc(F)c2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1cc(C(O)c2cccc(F)c2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.
What is the InChIKey of 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol?
The InChIKey is AEPNNCZHRKGJFV-VQBLTDSCSA-N. The full InChI is InChI=1S/C24H24ClFN2O3.C24H20ClFN2O3/c2*25-21-5-2-10-27-24(21)31-20-8-11-28(15-20)22-7-6-18(13-16(22)9-12-29)23(30)17-3-1-4-19(26)14-17/h1-7,10,13-14,20,23,29-30H,8-9,11-12,15H2;1-7,10,12-14,20H,8-9,11,15H2/t20-,23?;20-/m00/s1.
What are the key properties of 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol?
2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol has a molecular weight of 881.80 g/mol, XLogP of 8.65, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(3-fluorobenzoyl)phenyl]acetaldehyde;2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol is sourced from PubChem (CID 167532722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).