[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol

C23H22ClFN2O3 — CID 156814338

IUPAC[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol
SMILESOCc1cc(C(O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C23H22ClFN2O3/c24-20-2-1-10-26-23(20)30-19-9-11-27(13-19)21-8-5-16(12-17(21)14-28)22(29)15-3-6-18(25)7-4-15/h1-8,10,12,19,22,28-29H,9,11,13-14H2/t19-,22?/m0/s1
InChIKeyYMJJWLHNUNAFHJ-YDNXMHBPSA-N
MW428.89 g/mol
LogP4.11
Rot. Bonds6

About [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol

[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol (PubChem CID 156814338) has the molecular formula C23H22ClFN2O3 and a molecular weight of 428.89 g/mol. Its IUPAC name is [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol.

Molecular Properties

Compound Name[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol
PubChem CID156814338
Molecular FormulaC23H22ClFN2O3
Molecular Weight428.89 g/mol
Exact Mass428.13
IUPAC Name[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol
SMILESOCc1cc(C(O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C23H22ClFN2O3/c24-20-2-1-10-26-23(20)30-19-9-11-27(13-19)21-8-5-16(12-17(21)14-28)22(29)15-3-6-18(25)7-4-15/h1-8,10,12,19,22,28-29H,9,11,13-14H2/t19-,22?/m0/s1
InChIKeyYMJJWLHNUNAFHJ-YDNXMHBPSA-N
XLogP4.11
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol?
The IUPAC name of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol (CID 156814338) is [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol.
What is the SMILES notation for [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol?
The canonical SMILES for [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol is OCc1cc(C(O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.
What is the InChIKey of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol?
The InChIKey is YMJJWLHNUNAFHJ-YDNXMHBPSA-N. The full InChI is InChI=1S/C23H22ClFN2O3/c24-20-2-1-10-26-23(20)30-19-9-11-27(13-19)21-8-5-16(12-17(21)14-28)22(29)15-3-6-18(25)7-4-15/h1-8,10,12,19,22,28-29H,9,11,13-14H2/t19-,22?/m0/s1.
What are the key properties of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol?
[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol has a molecular weight of 428.89 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol is sourced from PubChem (CID 156814338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).