2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone

C17H19F2N3O2 — CID 120581523

IUPAC2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCn1cc([C@@H]2CN(C(=O)Cc3cc(F)ccc3F)C[C@H]2CO)cn1
InChIInChI=1S/C17H19F2N3O2/c1-21-7-12(6-20-21)15-9-22(8-13(15)10-23)17(24)5-11-4-14(18)2-3-16(11)19/h2-4,6-7,13,15,23H,5,8-10H2,1H3/t13-,15-/m0/s1
InChIKeyAKIVRRNIGIKPHG-ZFWWWQNUSA-N
MW335.35 g/mol
LogP1.48
Rot. Bonds4

About 2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone

2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 120581523) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID120581523
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCn1cc([C@@H]2CN(C(=O)Cc3cc(F)ccc3F)C[C@H]2CO)cn1
InChIInChI=1S/C17H19F2N3O2/c1-21-7-12(6-20-21)15-9-22(8-13(15)10-23)17(24)5-11-4-14(18)2-3-16(11)19/h2-4,6-7,13,15,23H,5,8-10H2,1H3/t13-,15-/m0/s1
InChIKeyAKIVRRNIGIKPHG-ZFWWWQNUSA-N
XLogP1.48
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 120581505
3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 120581524
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone
CID 120581501
1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 100667115
1-[2-(2,5-difluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118895
2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198507
(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide
CID 138019031
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone
CID 120762402
[(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 129003242
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone
CID 138996790
1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 120965630
1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 167932537

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (CID 120581523) is 2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is Cn1cc([C@@H]2CN(C(=O)Cc3cc(F)ccc3F)C[C@H]2CO)cn1.
What is the InChIKey of 2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is AKIVRRNIGIKPHG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c1-21-7-12(6-20-21)15-9-22(8-13(15)10-23)17(24)5-11-4-14(18)2-3-16(11)19/h2-4,6-7,13,15,23H,5,8-10H2,1H3/t13-,15-/m0/s1.
What are the key properties of 2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 335.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 120581523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).