N-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide

C22H27FN4O2 — CID 156610410

IUPACN-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
SMILESCc1cc(C)n(CCC(=O)N2C3CCC2CC(NC(=O)c2ccc(F)cc2)C3)n1
InChIInChI=1S/C22H27FN4O2/c1-14-11-15(2)26(25-14)10-9-21(28)27-19-7-8-20(27)13-18(12-19)24-22(29)16-3-5-17(23)6-4-16/h3-6,11,18-20H,7-10,12-13H2,1-2H3,(H,24,29)
InChIKeyMUDPIWHVKGEOPT-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.98
Rot. Bonds5

About N-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide

N-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide (PubChem CID 156610410) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
PubChem CID156610410
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
SMILESCc1cc(C)n(CCC(=O)N2C3CCC2CC(NC(=O)c2ccc(F)cc2)C3)n1
InChIInChI=1S/C22H27FN4O2/c1-14-11-15(2)26(25-14)10-9-21(28)27-19-7-8-20(27)13-18(12-19)24-22(29)16-3-5-17(23)6-4-16/h3-6,11,18-20H,7-10,12-13H2,1-2H3,(H,24,29)
InChIKeyMUDPIWHVKGEOPT-UHFFFAOYSA-N
XLogP2.98
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19557611
4-fluoro-N-[(1R,5S)-8-(4-phenylbutanoyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 91912163
4-fluoro-N-[(1R,5S)-8-[3-(4-methoxyphenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 91912162
N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 91912186
N-(4-aminocyclohexyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 119474893
N-cyclopentyl-3-[(4-fluorobenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610411
cis-(1S,3R)-3-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120676160
3-[(4-fluorobenzoyl)amino]-N-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610431
N-(1-cyclopropylpiperidin-4-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 86921667
4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 156610393
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 119456634
4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 3218304

Frequently Asked Questions

What is the IUPAC name of N-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide (CID 156610410) is N-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide is Cc1cc(C)n(CCC(=O)N2C3CCC2CC(NC(=O)c2ccc(F)cc2)C3)n1.
What is the InChIKey of N-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
The InChIKey is MUDPIWHVKGEOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-14-11-15(2)26(25-14)10-9-21(28)27-19-7-8-20(27)13-18(12-19)24-22(29)16-3-5-17(23)6-4-16/h3-6,11,18-20H,7-10,12-13H2,1-2H3,(H,24,29).
What are the key properties of N-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
N-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide has a molecular weight of 398.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 156610410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).