4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide

C21H20F2N4O — CID 167983434

IUPAC4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1C[C@H](F)CN1)c1ccc(-n2nccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20F2N4O/c22-16-5-1-14(2-6-16)20-9-10-26-27(20)19-7-3-15(4-8-19)21(28)25-13-18-11-17(23)12-24-18/h1-10,17-18,24H,11-13H2,(H,25,28)/t17-,18-/m0/s1
InChIKeyUAQMDUKINPGHTB-ROUUACIJSA-N
MW382.41 g/mol
LogP3.11
Rot. Bonds5

About 4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide

4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide (PubChem CID 167983434) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide
PubChem CID167983434
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1C[C@H](F)CN1)c1ccc(-n2nccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20F2N4O/c22-16-5-1-14(2-6-16)20-9-10-26-27(20)19-7-3-15(4-8-19)21(28)25-13-18-11-17(23)12-24-18/h1-10,17-18,24H,11-13H2,(H,25,28)/t17-,18-/m0/s1
InChIKeyUAQMDUKINPGHTB-ROUUACIJSA-N
XLogP3.11
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-(1-methylazetidin-3-yl)benzamide
CID 166361664
4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166357739
N-[(4-fluorophenyl)methyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 9270477
4-fluoro-N-[(3-hydroxycyclobutyl)methyl]benzamide
CID 66006045
4-[4-[5-(4-fluorophenyl)pyrazol-1-yl]phenyl]morpholine
CID 70981081
4-fluoro-N-[[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide
CID 16920743
3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid
CID 16776531
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide
CID 154743912
4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
CID 56666653
3-(5-phenylpyrazol-1-yl)-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119460163
4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108725
2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 56680221

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide (CID 167983434) is 4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide is O=C(NC[C@@H]1C[C@H](F)CN1)c1ccc(-n2nccc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The InChIKey is UAQMDUKINPGHTB-ROUUACIJSA-N. The full InChI is InChI=1S/C21H20F2N4O/c22-16-5-1-14(2-6-16)20-9-10-26-27(20)19-7-3-15(4-8-19)21(28)25-13-18-11-17(23)12-24-18/h1-10,17-18,24H,11-13H2,(H,25,28)/t17-,18-/m0/s1.
What are the key properties of 4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide has a molecular weight of 382.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)pyrazol-1-yl]-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 167983434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).