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

C24H22ClFN2O3 — CID 156815571

IUPAC(3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ncccc1Cl)N1CCC(c2ccc(C(O)c3ccc(F)cc3)cc2CO)C1
InChIInChI=1S/C24H22ClFN2O3/c25-21-2-1-10-27-22(21)24(31)28-11-9-17(13-28)20-8-5-16(12-18(20)14-29)23(30)15-3-6-19(26)7-4-15/h1-8,10,12,17,23,29-30H,9,11,13-14H2
InChIKeyUYYCUCQPILLKPW-UHFFFAOYSA-N
MW440.90 g/mol
LogP4.08
Rot. Bonds5

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

(3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 156815571) has the molecular formula C24H22ClFN2O3 and a molecular weight of 440.90 g/mol. Its IUPAC name is (3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID156815571
Molecular FormulaC24H22ClFN2O3
Molecular Weight440.90 g/mol
Exact Mass440.13
IUPAC Name(3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ncccc1Cl)N1CCC(c2ccc(C(O)c3ccc(F)cc3)cc2CO)C1
InChIInChI=1S/C24H22ClFN2O3/c25-21-2-1-10-27-22(21)24(31)28-11-9-17(13-28)20-8-5-16(12-18(20)14-29)23(30)15-3-6-19(26)7-4-15/h1-8,10,12,17,23,29-30H,9,11,13-14H2
InChIKeyUYYCUCQPILLKPW-UHFFFAOYSA-N
XLogP4.08
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone (CID 156815571) is (3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone is O=C(c1ncccc1Cl)N1CCC(c2ccc(C(O)c3ccc(F)cc3)cc2CO)C1.
What is the InChIKey of (3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is UYYCUCQPILLKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O3/c25-21-2-1-10-27-22(21)24(31)28-11-9-17(13-28)20-8-5-16(12-18(20)14-29)23(30)15-3-6-19(26)7-4-15/h1-8,10,12,17,23,29-30H,9,11,13-14H2.
What are the key properties of (3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone?
(3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 440.90 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 156815571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).