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

C24H24ClFN2O3 — CID 156814726

IUPAC2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol
SMILESOCCc1cc(C(O)c2cccc(F)c2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C24H24ClFN2O3/c25-21-5-2-10-27-24(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/t20-,23?/m0/s1
InChIKeySHVTUTUKYSSXJQ-AJZOCDQUSA-N
MW442.92 g/mol
LogP4.15
Rot. Bonds7

About 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-fluorophenyl)-hydroxymethyl]phenyl]ethanol (PubChem CID 156814726) has the molecular formula C24H24ClFN2O3 and a molecular weight of 442.92 g/mol. Its IUPAC name is 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-fluorophenyl)-hydroxymethyl]phenyl]ethanol
PubChem CID156814726
Molecular FormulaC24H24ClFN2O3
Molecular Weight442.92 g/mol
Exact Mass442.15
IUPAC Name2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol
SMILESOCCc1cc(C(O)c2cccc(F)c2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C24H24ClFN2O3/c25-21-5-2-10-27-24(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/t20-,23?/m0/s1
InChIKeySHVTUTUKYSSXJQ-AJZOCDQUSA-N
XLogP4.15
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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-fluorophenyl)-hydroxymethyl]phenyl]ethanol?
The IUPAC name of 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol (CID 156814726) is 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-fluorophenyl)-hydroxymethyl]phenyl]ethanol?
The canonical SMILES for 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]ethanol is 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-fluorophenyl)-hydroxymethyl]phenyl]ethanol?
The InChIKey is SHVTUTUKYSSXJQ-AJZOCDQUSA-N. The full InChI is InChI=1S/C24H24ClFN2O3/c25-21-5-2-10-27-24(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/t20-,23?/m0/s1.
What are the key properties of 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-fluorophenyl)-hydroxymethyl]phenyl]ethanol has a molecular weight of 442.92 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-fluorophenyl)-hydroxymethyl]phenyl]ethanol is sourced from PubChem (CID 156814726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).