2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone

C18H18ClFN2O2 — CID 110202643

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1C[C@@H](CO)[C@H](c2ccncc2)C1
InChIInChI=1S/C18H18ClFN2O2/c19-16-2-1-3-17(20)14(16)8-18(24)22-9-13(11-23)15(10-22)12-4-6-21-7-5-12/h1-7,13,15,23H,8-11H2/t13-,15-/m0/s1
InChIKeyBNJHHZCXRKXPQN-ZFWWWQNUSA-N
MW348.81 g/mol
LogP2.65
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone (PubChem CID 110202643) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
PubChem CID110202643
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1C[C@@H](CO)[C@H](c2ccncc2)C1
InChIInChI=1S/C18H18ClFN2O2/c19-16-2-1-3-17(20)14(16)8-18(24)22-9-13(11-23)15(10-22)12-4-6-21-7-5-12/h1-7,13,15,23H,8-11H2/t13-,15-/m0/s1
InChIKeyBNJHHZCXRKXPQN-ZFWWWQNUSA-N
XLogP2.65
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone (CID 110202643) is 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1C[C@@H](CO)[C@H](c2ccncc2)C1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The InChIKey is BNJHHZCXRKXPQN-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c19-16-2-1-3-17(20)14(16)8-18(24)22-9-13(11-23)15(10-22)12-4-6-21-7-5-12/h1-7,13,15,23H,8-11H2/t13-,15-/m0/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone has a molecular weight of 348.81 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110202643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).