3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide

C26H24FN5O2 — CID 169043645

IUPAC3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2ccc(-c3cc(-c4ccc(F)cc4)ncc3CNC(C)=O)n2)c1
InChIInChI=1S/C26H24FN5O2/c1-17(33)29-14-21-15-30-25(19-6-8-22(27)9-7-19)13-23(21)24-10-11-32(31-24)16-18-4-3-5-20(12-18)26(34)28-2/h3-13,15H,14,16H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyUZFHQPBUCKFJRU-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.80
Rot. Bonds7

About 3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide

3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide (PubChem CID 169043645) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide
PubChem CID169043645
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2ccc(-c3cc(-c4ccc(F)cc4)ncc3CNC(C)=O)n2)c1
InChIInChI=1S/C26H24FN5O2/c1-17(33)29-14-21-15-30-25(19-6-8-22(27)9-7-19)13-23(21)24-10-11-32(31-24)16-18-4-3-5-20(12-18)26(34)28-2/h3-13,15H,14,16H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyUZFHQPBUCKFJRU-UHFFFAOYSA-N
XLogP3.80
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid
CID 168964965
1-(4-fluorophenyl)-N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30859045
3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111232758
3-amino-6-[3-[[2-(4-fluorophenyl)phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68651302
tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate
CID 168965324
3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxo-2,7-naphthyridin-2-yl]methyl]-N-methylbenzamide
CID 164572101
3-(4-fluorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole
CID 141039468
3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111266271
1-methyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide
CID 139014474
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-pyridin-2-ylphenyl)acetamide
CID 118560230
3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide
CID 21089260
3-[(2,4-difluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284664

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide (CID 169043645) is 3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cn2ccc(-c3cc(-c4ccc(F)cc4)ncc3CNC(C)=O)n2)c1.
What is the InChIKey of 3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide?
The InChIKey is UZFHQPBUCKFJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-17(33)29-14-21-15-30-25(19-6-8-22(27)9-7-19)13-23(21)24-10-11-32(31-24)16-18-4-3-5-20(12-18)26(34)28-2/h3-13,15H,14,16H2,1-2H3,(H,28,34)(H,29,33).
What are the key properties of 3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide?
3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide has a molecular weight of 457.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 169043645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).