[(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol

C20H29FN4O — CID 164625669

IUPAC[(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol
SMILESCC(C)n1cc(CNC[C@@H]2C[C@H](CO)N(C)[C@@H]2c2ccccc2F)cn1
InChIInChI=1S/C20H29FN4O/c1-14(2)25-12-15(10-23-25)9-22-11-16-8-17(13-26)24(3)20(16)18-6-4-5-7-19(18)21/h4-7,10,12,14,16-17,20,22,26H,8-9,11,13H2,1-3H3/t16-,17+,20-/m0/s1
InChIKeyLEGNXLSCMVGBMZ-QKLQHJQFSA-N
MW360.48 g/mol
LogP2.75
Rot. Bonds7

About [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol

[(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol (PubChem CID 164625669) has the molecular formula C20H29FN4O and a molecular weight of 360.48 g/mol. Its IUPAC name is [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol
PubChem CID164625669
Molecular FormulaC20H29FN4O
Molecular Weight360.48 g/mol
Exact Mass360.23
IUPAC Name[(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol
SMILESCC(C)n1cc(CNC[C@@H]2C[C@H](CO)N(C)[C@@H]2c2ccccc2F)cn1
InChIInChI=1S/C20H29FN4O/c1-14(2)25-12-15(10-23-25)9-22-11-16-8-17(13-26)24(3)20(16)18-6-4-5-7-19(18)21/h4-7,10,12,14,16-17,20,22,26H,8-9,11,13H2,1-3H3/t16-,17+,20-/m0/s1
InChIKeyLEGNXLSCMVGBMZ-QKLQHJQFSA-N
XLogP2.75
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

(4-fluorobenzyl)[(1-isopropyl-1H-pyrazol-4-yl)methyl](tetrahydrofuran-2-ylmethyl)amine
CID 46998990
(2R)-2-(hydroxymethyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 84595210
(2S,3R)-1-[(4-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 97384238
(2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 97470069
(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 97470406
3-(4-Fluorophenyl)-2-(3-pyrazol-1-ylpropylamino)propan-1-ol
CID 155119483
N-[(1-methylpyrazol-4-yl)methyl]-2-(oxolan-3-yl)-1-phenylethanamine
CID 75388154
(2S)-2-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-phenylethanol
CID 75428123
1-Benzyl-5-[[1-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol
CID 75471481
[(1R,4S)-4-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]cyclopent-2-en-1-yl]methanol
CID 86787511
(2S,3R)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97470245
N-[1-(1-benzylpyrazol-4-yl)ethyl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 121516641

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol (CID 164625669) is [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol is CC(C)n1cc(CNC[C@@H]2C[C@H](CO)N(C)[C@@H]2c2ccccc2F)cn1.
What is the InChIKey of [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is LEGNXLSCMVGBMZ-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H29FN4O/c1-14(2)25-12-15(10-23-25)9-22-11-16-8-17(13-26)24(3)20(16)18-6-4-5-7-19(18)21/h4-7,10,12,14,16-17,20,22,26H,8-9,11,13H2,1-3H3/t16-,17+,20-/m0/s1.
What are the key properties of [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol?
[(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 360.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-(2-fluorophenyl)-1-methyl-4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 164625669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).