3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

C26H22ClFN4O3 — CID 155110637

IUPAC3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
SMILESO=C(/N=C/C(Cc1ccccn1)[C@H](O)CO)c1cccc(Cl)c1-c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C26H22ClFN4O3/c27-21-6-3-5-20(25(21)23-13-22(31-32-23)16-7-9-18(28)10-8-16)26(35)30-14-17(24(34)15-33)12-19-4-1-2-11-29-19/h1-11,13-14,17,24,33-34H,12,15H2,(H,31,32)/b30-14+/t17?,24-/m1/s1
InChIKeyRGXRBHXVAHQCIO-TXQNARSNSA-N
MW492.94 g/mol
LogP4.35
Rot. Bonds8

About 3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 155110637) has the molecular formula C26H22ClFN4O3 and a molecular weight of 492.94 g/mol. Its IUPAC name is 3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
PubChem CID155110637
Molecular FormulaC26H22ClFN4O3
Molecular Weight492.94 g/mol
Exact Mass492.14
IUPAC Name3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
SMILESO=C(/N=C/C(Cc1ccccn1)[C@H](O)CO)c1cccc(Cl)c1-c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C26H22ClFN4O3/c27-21-6-3-5-20(25(21)23-13-22(31-32-23)16-7-9-18(28)10-8-16)26(35)30-14-17(24(34)15-33)12-19-4-1-2-11-29-19/h1-11,13-14,17,24,33-34H,12,15H2,(H,31,32)/b30-14+/t17?,24-/m1/s1
InChIKeyRGXRBHXVAHQCIO-TXQNARSNSA-N
XLogP4.35
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 145217801
N-[(2S,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138104
N-[(2R,3R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138633
3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138545
N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide
CID 135138490
3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 162569862
N-[(2S,4S)-4,5-dihydroxy-1-pyridin-2-ylpentan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138722
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide
CID 135138289
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(4-hydroxy-1-pyridin-2-ylbutan-2-yl)benzamide
CID 135138691
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide
CID 135137981
N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 140879261
N-[(2R)-3-ethoxy-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 145217560

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?
The IUPAC name of 3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (CID 155110637) is 3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is O=C(/N=C/C(Cc1ccccn1)[C@H](O)CO)c1cccc(Cl)c1-c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?
The InChIKey is RGXRBHXVAHQCIO-TXQNARSNSA-N. The full InChI is InChI=1S/C26H22ClFN4O3/c27-21-6-3-5-20(25(21)23-13-22(31-32-23)16-7-9-18(28)10-8-16)26(35)30-14-17(24(34)15-33)12-19-4-1-2-11-29-19/h1-11,13-14,17,24,33-34H,12,15H2,(H,31,32)/b30-14+/t17?,24-/m1/s1.
What are the key properties of 3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?
3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 492.94 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3S)-3,4-dihydroxy-2-(pyridin-2-ylmethyl)butylidene]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 155110637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).