4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide

C17H22FN5O2 — CID 126436861

IUPAC4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide
SMILESC[C@H](CCn1cccn1)NC(=O)NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H22FN5O2/c1-13(7-12-23-11-2-8-21-23)22-17(25)20-10-9-19-16(24)14-3-5-15(18)6-4-14/h2-6,8,11,13H,7,9-10,12H2,1H3,(H,19,24)(H2,20,22,25)/t13-/m1/s1
InChIKeyAAOJNZWBMCRJCG-CYBMUJFWSA-N
MW347.39 g/mol
LogP1.53
Rot. Bonds8

About 4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide

4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide (PubChem CID 126436861) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide
PubChem CID126436861
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide
SMILESC[C@H](CCn1cccn1)NC(=O)NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H22FN5O2/c1-13(7-12-23-11-2-8-21-23)22-17(25)20-10-9-19-16(24)14-3-5-15(18)6-4-14/h2-6,8,11,13H,7,9-10,12H2,1H3,(H,19,24)(H2,20,22,25)/t13-/m1/s1
InChIKeyAAOJNZWBMCRJCG-CYBMUJFWSA-N
XLogP1.53
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide
CID 47386650
4-fluoro-N-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]benzamide
CID 60577670
N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide
CID 94657166
N-(3-hydroxybutyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 111429261
4-fluoro-N-[2-[1-(4-phenylphenyl)ethylcarbamoylamino]ethyl]benzamide
CID 60577844
1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea
CID 86800373
N-(10-pyrazol-1-yldecyl)benzamide
CID 14662167
N-(3-pyrazol-1-ylpropyl)pyridine-4-carboxamide
CID 35285072
N-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]-4-fluorobenzamide
CID 119299559
1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94666661
3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 103956702
1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 95133088

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide (CID 126436861) is 4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide is C[C@H](CCn1cccn1)NC(=O)NCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide?
The InChIKey is AAOJNZWBMCRJCG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-13(7-12-23-11-2-8-21-23)22-17(25)20-10-9-19-16(24)14-3-5-15(18)6-4-14/h2-6,8,11,13H,7,9-10,12H2,1H3,(H,19,24)(H2,20,22,25)/t13-/m1/s1.
What are the key properties of 4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide?
4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide has a molecular weight of 347.39 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide is sourced from PubChem (CID 126436861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).