[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone

C25H25FN2O3 — CID 156815076

IUPAC[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(N3CC[C@H](Oc4ncccc4F)C3)c(CCO)c2)cc1
InChIInChI=1S/C25H25FN2O3/c1-17-4-6-18(7-5-17)24(30)20-8-9-23(19(15-20)11-14-29)28-13-10-21(16-28)31-25-22(26)3-2-12-27-25/h2-9,12,15,21,29H,10-11,13-14,16H2,1H3/t21-/m0/s1
InChIKeyILBHUCLPMQMNOL-NRFANRHFSA-N
MW420.48 g/mol
LogP3.95
Rot. Bonds7

About [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone

[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone (PubChem CID 156815076) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone
PubChem CID156815076
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(N3CC[C@H](Oc4ncccc4F)C3)c(CCO)c2)cc1
InChIInChI=1S/C25H25FN2O3/c1-17-4-6-18(7-5-17)24(30)20-8-9-23(19(15-20)11-14-29)28-13-10-21(16-28)31-25-22(26)3-2-12-27-25/h2-9,12,15,21,29H,10-11,13-14,16H2,1H3/t21-/m0/s1
InChIKeyILBHUCLPMQMNOL-NRFANRHFSA-N
XLogP3.95
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone (CID 156815076) is [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(N3CC[C@H](Oc4ncccc4F)C3)c(CCO)c2)cc1.
What is the InChIKey of [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone?
The InChIKey is ILBHUCLPMQMNOL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-17-4-6-18(7-5-17)24(30)20-8-9-23(19(15-20)11-14-29)28-13-10-21(16-28)31-25-22(26)3-2-12-27-25/h2-9,12,15,21,29H,10-11,13-14,16H2,1H3/t21-/m0/s1.
What are the key properties of [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone?
[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone has a molecular weight of 420.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 156815076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).