(3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone

C17H16F2N2O2 — CID 110203397

IUPAC(3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C17H16F2N2O2/c18-14-5-4-11(7-15(14)19)17(23)21-8-12(10-22)13(9-21)16-3-1-2-6-20-16/h1-7,12-13,22H,8-10H2/t12-,13+/m0/s1
InChIKeyBVJRXCVZKZMYCL-QWHCGFSZSA-N
MW318.32 g/mol
LogP2.21
Rot. Bonds3

About (3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone

(3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone (PubChem CID 110203397) has the molecular formula C17H16F2N2O2 and a molecular weight of 318.32 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
PubChem CID110203397
Molecular FormulaC17H16F2N2O2
Molecular Weight318.32 g/mol
Exact Mass318.12
IUPAC Name(3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C17H16F2N2O2/c18-14-5-4-11(7-15(14)19)17(23)21-8-12(10-22)13(9-21)16-3-1-2-6-20-16/h1-7,12-13,22H,8-10H2/t12-,13+/m0/s1
InChIKeyBVJRXCVZKZMYCL-QWHCGFSZSA-N
XLogP2.21
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone with MolForge

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Related Compounds

Tropicamide
CID 5593
Tropicamide, (R)-
CID 688595
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[4-(hydroxymethyl)-1-methyl-5-oxopyrrolidin-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide;hydrochloride
CID 57403248
Pimetremide
CID 3047846
N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 44571492
N-[(1S)-1-cyclohexyl-2-hydroxyethyl]-2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
CID 72697053
2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 72697055
US10239838, Example 54
CID 121413994
US10239838, Example 63
CID 121427875
Racemic-(4-(4-(aminomethyl)pyridin-2-yl)phenyl)(3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl)methanone hydrochloride
CID 122516160
Racemic-(3-(4-(aminomethyl)pyridin-2-yl)phenyl)(3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl)methanone hydrochloride
CID 122516178
2-(3-Fluorophenyl)-1-[3-(methoxymethyl)-4-(pyridin-4-YL)pyrrolidin-1-YL]ethan-1-one
CID 110202848

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone (CID 110203397) is (3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1)N1C[C@@H](CO)[C@H](c2ccccn2)C1.
What is the InChIKey of (3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is BVJRXCVZKZMYCL-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H16F2N2O2/c18-14-5-4-11(7-15(14)19)17(23)21-8-12(10-22)13(9-21)16-3-1-2-6-20-16/h1-7,12-13,22H,8-10H2/t12-,13+/m0/s1.
What are the key properties of (3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
(3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 318.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 110203397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).